Molecular structure and spectroscopic properties of 4-nitrocatechol at different pH: UV-visible, Raman, DFT and TD-DFT calculations

International Nuclear Information System (INIS)

Cornard, Jean-Paul; Rasmiwetti; Merlin, Jean-Claude

2005-01-01

We investigated theoretically, by density functional theoretical calculations and by vibrational and electronic spectroscopies, the structure and the molecular spectroscopic properties of the 4-nitrocatechol molecule with varying pH. The lower energy stable structures of the neutral, monoanion and dianion forms were compared, and influence of water solvation was examined. The Raman and UV-visible spectra of 4-nitrocatechol and of its singly deprotonated form were recorded by varying the pH from 2 to 9. A calculation of the vibrational frequencies has allowed a complete assignment of the Raman spectra of the two forms of 4-nitrocatechol, and has permitted to investigate the evolution of vibrational normal modes upon deprotonation. Based on the molecular orbital analysis and the time dependent DFT (TD-DFT) calculations, we discussed the electronic structure and the assignment of the absorption bands in the electronic spectra of 4-nitrocatechol and mono-deprotonated 4-nitrocatechol

Experimental and theoretical studies on the structural, spectroscopic and hydrogen bonding on 4-nitro-n-(2,4-dinitrophenyl) benzenamine

Science.gov (United States)

Subhapriya, G.; Kalyanaraman, S.; Jeyachandran, M.; Ragavendran, V.; Krishnakumar, V.

2018-04-01

Synthesized 4-nitro-N-(2,4-dinitrophenyl) benzenamine (NDPBA) molecule was confirmed applying the tool of NMR. Theoretical prediction addressed the NMR chemical shifts and correlated well with the experimental data. The molecule subjected to theoretical DFT at 6-311++G** level unraveled the spectroscopic and structural properties of the NDPBA molecule. Moreover the structural features proved the occurrence of intramolecular Nsbnd H· · O hydrogen bonding in the molecule which was further confirmed with the help of Frontier molecular orbital analysis. Vibrational spectroscopic characterization through FT-IR and Raman experimentally and theoretically gave an account for the vibrational properties. An illustration of the topology of the molecule theoretically helped also in finding the hydrogen bonding energy.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Science.gov (United States)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-10-01

This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Elastic properties and spectroscopic studies of Na 2 O–ZnO–B 2 O 3 ...

Indian Academy of Sciences (India)

Elastic properties, 11B MAS–NMR and IR spectroscopic studies have been employed to study the structure of Na2O–ZnO–B2O3 glasses. Sound velocities and elastic moduli such as longitudinal, Young's, bulk and shear modulus have been measured at a frequency of 10 MHz as a function of ZnO concentration.

Low-dimensional compounds containing cyano groups. XVII. Crystal structure, spectroscopic, thermal and magnetic properties of [Cu(bmen)2][Pt(CN)4] (bmen=N,N'-dimethylethylenediamine)

International Nuclear Information System (INIS)

Potocnak, Ivan; Vavra, Martin; Cizmar, Erik; Kajnakova, Marcela; Radvakova, Alena; Steinborn, Dirk; Zvyagin, Sergei A.; Wosnitza, Jochen; Feher, Alexander

2009-01-01

The synthesis, structural analysis, spectroscopic studies, susceptibility and specific-heat measurements of {[Cu(bmen) 2 ][Pt(CN) 4 ]} n (bmen=N,N'-dimethylethylenediamine) are presented. X-ray crystal-structure analysis revealed that the [Pt(CN) 4 ] 2- building blocks are combined with [Cu(bmen) 2 ] 2+ units to form a chain-like structure along the a axis. The Cu(II) atoms are hexacoordinated by four nitrogen atoms in the equatorial plane belonging to two molecules of bidentate bmen ligands with average Cu-N distance of 2.043(18) A. The axial positions are occupied by two nitrogen atoms from bridging [Pt(CN) 4 ] 2- anions at a longer axial Cu-N distance of 2.490(4) A. The compound is characterized by the presence of a weak antiferromagnetic exchange coupling J/k B =0.6 K. Despite the one-dimensional (1D) character of the structure, the analysis of the magnetic properties and specific heat at very low temperatures shows that [Cu(bmen) 2 ][Pt(CN) 4 ] behaves as a two-dimensional (2D) square-lattice Heisenberg magnet with weak interlayer coupling. - Graphical abstract: The synthesis, structural analysis, spectroscopic studies, susceptibility and specific-heat measurements of {[Cu(bmen) 2 ][Pt(CN) 4 ]} n (bmen=N,N'-dimethylethylenediamine) are presented. X-ray crystal-structure analysis revealed that the [Pt(CN) 4 ] 2- building blocks are combined with [Cu(bmen) 2 ] 2+ units to form a chain-like structure. The compound is characterized by the presence of a weak antiferromagnetic exchange coupling J/k B =-0.6 K. Despite the one-dimensional character of the structure, the analysis of the magnetic properties and specific heat at very low temperatures shows that [Cu(bmen) 2 ][Pt(CN) 4 ] behaves as a two-dimensional square-lattice Heisenberg magnet with weak interlayer coupling

Spectroscopic properties of highly Nd-doped lead phosphate glass

Energy Technology Data Exchange (ETDEWEB)

Novais, A.L.F. [Instituto de Física, Universidade Federal de Alagoas, Grupo de Fotônica e Fluidos Complexos, 57072-970 Maceió, AL (Brazil); Dantas, N.O. [Laboratório de Novos Materiais Isolantes e Semicondutores (LNMIS), Instituto de Física, Universidade Federal de Uberlândia, 38400-902 Uberlândia, MG (Brazil); Guedes, I. [Departamento de Física, Universidade Federal do Ceará, Campus do PICI, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Vermelho, M.V.D., E-mail: vermelho@fis.ufal.br [Instituto de Física, Universidade Federal de Alagoas, Grupo de Fotônica e Fluidos Complexos, 57072-970 Maceió, AL (Brazil)

2015-11-05

The spectroscopic characteristics of highly Nd{sup 3+}-doped lead phosphate glasses (xNd:Pb{sub 3}(PO{sub 4}){sub 2}) have been investigated. The X-ray spectra show that the matrices are glassy up to 25 wt% of Nd{sup 3+} doping. From the Judd–Ofelt analysis we observe that while the Ω{sub (2)} parameter remains constant indicating that the 4f{sup N} and 4f{sup N−1}5 d{sup 1} configurations are not affected by the Nd{sup 3+} doping, the behavior of both Ω{sub (4)} and Ω{sub (6)} changes for 15 wt% of Nd{sup 3+} doping. The reduction of the Ω{sub (6)} parameter is related to the increase of the covalence bonding between the ligands and the Nd{sup 3+} ions. At this particular concentration, the radiative lifetime has a four-fold enhancement. Such behaviors are likely to be related to a modification in the glass structure for high Nd{sup 3+} concentrations. - Graphical abstract: Highly doped lead-phosphate glass matrix, with nominal concentration of up to 25 wt%, maintain the spectroscopic properties without deterioration. The analysis concerning the point of view of Nd{sup 3+} ions showed that high concentrations only affects the rare earth electronic charge density distribution. - Highlights: • Spectroscopic characterization of Nd{sub 2}O{sub 3} highly doped lead phosphate glasses. • Phosphate glass doped with Nd{sup 3+} for applications in photonic devices. • Judd–Ofelt analysis in phosphate glasses doped with Neodymium.

Influence of bismuth on structural, elastic and spectroscopic properties of Nd{sup 3+} doped Zinc–Boro-Bismuthate glasses

Energy Technology Data Exchange (ETDEWEB)

Gupta, Gaurav; Sontakke, Atul D.; Karmakar, P.; Biswas, K.; Balaji, S.; Saha, R.; Sen, R.; Annapurna, K., E-mail: annapurnak@cgcri.res.in

2014-05-01

The present investigation reports, influence of bismuth addition on structural, elastic and spectral properties of [(99.5−x) {4ZnO−3B_2O_3}−0.5Nd{sub 2}O{sub 3}−x Bi{sub 2}O{sub 3} where x=0, 5, 10, 20, 30, 40, 50 and 60] glasses. The measured FTIR reflectance spectra facilitated a thorough insight of methodical modifications that are arising in the glass structure from borate (build by BO{sub 3} and BO{sub 4} units) to bismuthate (BiO{sub 3} and BiO{sub 6} units) network due to the increase of bismuth content ensuing with a steady decrease in host phonon energy (ν{sub ph}). The elastic properties estimated from measured longitudinal and shear ultrasonic velocities (U{sub L} and U{sub s}) demonstrated the reduction in network rigidity of glasses on Bi{sub 2}O{sub 3} inclusion. The three phenomenological Judd–Ofelt intensity parameters (Ω{sub 2,4,6}) were obtained from recorded absorption spectra of Nd{sup 3+} ions in these glasses and have been used to predict radiative properties as a function of variation in bismuth content. The reduced host phonon energy and high optical basicity effect due to Bi{sub 2}O{sub 3} incorporation remarkably improved the Nd{sup 3+} luminescence properties such as emission intensity, quantum yield and emission cross-section. The quantum yield showed a strong increase from mere 16% in Zinc–Borate glass to almost 73% in 60 mol% Bi{sub 2}O{sub 3} containing glass. Similarly, the emission cross-section for Nd{sup 3+4}F{sub 3/2}→{sup 4}I{sub 11/2} laser transition raised from 2.43×10{sup −20} cm{sup 2} to 3.95×10{sup −20} cm{sup 2} in studied concentration suggesting a strong improvement in Nd{sup 3+} laser spectroscopic properties in Zinc–Boro-Bismuthate glass. These materials may be promising for compact solid state infrared lasers. - Highlights: • Continuous structural changes associated with reduction in host phonon energy by Bi{sub 2}O{sub 3} inclusion. • Ultrasonic velocity study revealed reduced Debye

Syntheses and spectroscopic properties of mercury(II) and nickel(II ...

African Journals Online (AJOL)

Syntheses and spectroscopic properties of mercury(II) and nickel(II) ... The complexes were characterized by IR, diffuse reflectance, 1H NMR spectra and elemental ... coordinating through thiolato sulphur and hydrazinic nitrogen atoms.

Defect study in ZnO related structures-A multi-spectroscopic approach

International Nuclear Information System (INIS)

Ling, C.C.; Cheung, C.K.; Gu, Q.L.; Dai, X.M.; Xu, S.J.; Zhu, C.Y.; Luo, J.M.; Zhu, C.Y.; Tam, K.H.; Djurisic, A.B.; Beling, C.D.; Fung, S.; Lu, L.W.; Brauer, G.; Anwand, W.; Skorupa, W.; Ong, H.C.

2008-01-01

ZnO has attracted a great deal of attention in recent years because of its potential applications for fabricating optoelectronic devices. Using a multi-spectroscopic approach including positron annihilation spectroscopy (PAS), deep level transient spectroscopy (DLTS), photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS), we have studied the two observed phenomena from ZnO related structures. They namely included the H 2 O 2 pre-treatment induced ohmic to rectifying contact conversion on Au/n-ZnO contact and the p-type doping by nitrogen ion implantation. The aim of the studies was to offering comprehensive views as to how the defects influenced the structures electrical and optical properties of the structures. It was also shown that PAS measurement using the monoenergetic positron beam could offer valuable information of vacancy type defects in the vertical ZnO nanorod array structure

Defect study in ZnO related structures-A multi-spectroscopic approach

Energy Technology Data Exchange (ETDEWEB)

Ling, C.C. [Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China)], E-mail: ccling@hku.hk; Cheung, C.K.; Gu, Q.L.; Dai, X.M.; Xu, S.J.; Zhu, C.Y.; Luo, J.M.; Zhu, C.Y.; Tam, K.H.; Djurisic, A.B.; Beling, C.D.; Fung, S.; Lu, L.W. [Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China); Brauer, G.; Anwand, W.; Skorupa, W. [Institut fuer Ionenstrahlphysik und Materialforschung, Forschungszentrum Dresden-Rossendorf, Postfach 510119, D-01314 Dresden (Germany); Ong, H.C. [Department of Physics, Chinese University of Hong Kong, Shatin, Hong Kong (China)

2008-10-31

ZnO has attracted a great deal of attention in recent years because of its potential applications for fabricating optoelectronic devices. Using a multi-spectroscopic approach including positron annihilation spectroscopy (PAS), deep level transient spectroscopy (DLTS), photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS), we have studied the two observed phenomena from ZnO related structures. They namely included the H{sub 2}O{sub 2} pre-treatment induced ohmic to rectifying contact conversion on Au/n-ZnO contact and the p-type doping by nitrogen ion implantation. The aim of the studies was to offering comprehensive views as to how the defects influenced the structures electrical and optical properties of the structures. It was also shown that PAS measurement using the monoenergetic positron beam could offer valuable information of vacancy type defects in the vertical ZnO nanorod array structure.

Spectroscopic study on variations in illite surface properties after acid-base titration.

Science.gov (United States)

Liu, Wen-xin; Coveney, R M; Tang, Hong-xiao

2003-07-01

FT-IR, Raman microscopy, XRD, 29Si and 27Al MAS NMR, were used to investigate changes in surface properties of a natural illite sample after acid-base potentiometric titration. The characteristic XRD lines indicated the presence of surface Al-Si complexes, preferable to Al(OH)3 precipitates. In the microscopic Raman spectra, the vibration peaks of Si-O and Al-O bonds diminished as a result of treatment with acid, then increased after hydroxide back titration. The varied ratio of signal intensity between (IV)Al and (VI)Al species in 27Al MAS NMR spectra, together with the stable BET surface area after acidimetric titration, suggested that edge faces and basal planes in the layer structure of illite participated in dissolution of structural components. The combined spectroscopic evidence demonstrated that the reactions between illite surfaces and acid-leaching silicic acid and aluminum ions should be considered in the model description of surface acid-base properties of the aqueous illite.

Spectroscopic properties for identifying sapphire samples from Ban Bo Kaew, Phrae Province, Thailand

Science.gov (United States)

Mogmued, J.; Monarumit, N.; Won-in, K.; Satitkune, S.

2017-09-01

Gemstone commercial is a high revenue for Thailand especially ruby and sapphire. Moreover, Phrae is a potential gem field located in the northern part of Thailand. The studies of spectroscopic properties are mainly to identify gemstone using advanced techniques (e.g. UV-Vis-NIR spectrophotometry, FTIR spectrometry and Raman spectroscopy). Typically, UV-Vis-NIR spectrophotometry is a technique to study the cause of color in gemstones. FTIR spectrometry is a technique to study the functional groups in gem-materials. Raman pattern can be applied to identify the mineral inclusions in gemstones. In this study, the natural sapphires from Ban Bo Kaew were divided into two groups based on colors including blue and green. The samples were analyzed by UV-Vis-NIR spectrophotometer, FTIR spectrometer and Raman spectroscope for studying spectroscopic properties. According to UV-Vis-NIR spectra, the blue sapphires show higher Fe3+/Ti4+ and Fe2+/Fe3+ absorption peaks than those of green sapphires. Otherwise, green sapphires display higher Fe3+/Fe3+ absorption peaks than blue sapphires. The FTIR spectra of both blue and green sapphire samples show the absorption peaks of -OH,-CH and CO2. The mineral inclusions such as ferrocolumbite and rutile in sapphires from this area were observed by Raman spectroscope. The spectroscopic properties of sapphire samples from Ban Bo Kaew, Phrae Province, Thailand are applied to be the specific evidence for gemstone identification.

Syntheses, spectroscopic properties and molecular structure of silver phytate complexes - IR, UV-VIS studies and DFT calculations

Science.gov (United States)

Zając, A.; Dymińska, L.; Lorenc, J.; Ptak, M.; Hanuza, J.

2018-03-01

Silver phytate IP6, IP6Ag, IP6Ag2 and IP6Ag3 complexes in the solid state have been synthesized changing the phosphate to metal mole ratio. The obtained products have been characterized by means of chemical and spectroscopic studies. Attenuated total reflection Fourier transform infrared technique and Raman microscope were used in the measurements. These results were discussed in terms of DFT (Density Functional Theory) quantum chemical calculations using the B3LYP/6-31G(d,p) approach. The molecular structures of these compounds have been proposed on the basis of group theory and geometry optimization taking into account the shape and the number of the observed bands corresponding to the stretching and bending vibrations of the phosphate group and metal-oxygen polyhedron. The role of inter- and intra-hydrogen bonds in stabilization of the structure has been discussed. It was found that three types of hydrogen bonds appear in the studied compounds: terminal, and those engaged in the inter- and intra-molecular interactions. The Fermi resonance as a result of the strong intra-molecular Osbnd H⋯O hydrogen bonds was discovered. Electron absorption spectra have been measured to characterize the electron properties of the studied complexes and their local symmetry.

Effect of Gd substitution on structure and spectroscopic properties of (Lu,Gd)2O3:Eu ceramic scintillator

Science.gov (United States)

Cao, Maoqing; Hu, Zewang; Ivanov, Maxim; Dai, Jiawei; Li, Chaoyu; Kou, Huamin; Shi, Yun; Chen, Haohong; Xu, Jiayue; Pan, Yubai; Li, Jiang

2018-02-01

In this paper, (Lu1-xGdx)2O3:Eu (x = 0, 0.1, 0.3, 0.5, 0.7, 0.9) ceramics were consolidated by the solid-state reaction method combined with vacuum sintering without sintering aids. We investigated the effect of the varying contents of Gd2O3 on the structure and spectroscopic properties of (Lu1-xGdx)2O3:Eu ceramics. X-ray diffraction (XRD) patterns indicate that proper amount of Gd2O3 can incorporate well with Lu2O3 and form Lu2O3-Gd2O3 solid solution. However, excessive Gd3+-doping in Lu2O3 will lead to the cubic phase transforming into monoclinic even hexagonal phase. The Gd3+ substitution no more than 50% of Lu2O3 enhances the radioluminescence, and reduces the fluorescence lifetime. Transmittance, photoluminescence, and radiation damage of the (Lu1-xGdx)2O3:Eu scintillation ceramics were also studied.

Thermal, structural and spectroscopic properties of Pr3+-doped lead zinc borate glasses modified by alkali metal ions

Directory of Open Access Journals (Sweden)

M.V. Sasi kumar

2017-07-01

Full Text Available This paper offers a study on Pr3+-doped alkali and mixed-alkali borate glasses prepared by the melt quenching technique and characterized by thermal, structural and spectroscopic studies. The amorphous nature of the glassy systems was identified based on X-ray diffraction. The thermal behaviour of glasses was studied using differential thermal analysis (DTA. The functional groups contained in the glasses were identified by Fourier transform infrared spectroscopy (FTIR. Spectral intensities were evaluated from the absorption spectra and used for calculating J–O intensity parameters, Ωλ (λ = 2, 4 and 6. Further, these parameters were used for calculating different radiative properties. The best radiative state was identified as the laser transition state among the various states. Emission analysis was performed for this state by calculating the branching ratios and stimulated emission cross sections (σp for all the prepared glasses. These studies suggest that borate glasses are useful for visible fluorescence.

Some experiences with absorption, phonon Raman, and luminescence spectroscopic probes of crystal structure of f-element compounds

International Nuclear Information System (INIS)

Peterson, J.R.

1992-01-01

Structural information is crucial to the study and understanding of the basic chemical properties of the f elements. X-ray diffraction (XRD) techniques are usually used to obtain crystal structure information. However, the transuranium (5f) elements, because of their radioactivity and limited availability, present problems for standard XRD analysis. For some time now we have been developing and using various spectroscopic probes of crystal structure; an overview of our research in this area is presented here

Synthesis, molecular structure, spectroscopic properties and stability of (Z)-N-methyl-C-2,4,6-trimethylphenylnitrone

Science.gov (United States)

Lasri, Jamal; Ismail, Ali I.; Haukka, Matti; Soliman, Saied M.

2015-02-01

New N-methyl-C-2,4,6-trimethylphenylnitrone 1 has been synthesized starting from N-methylhydroxylamine and mesitaldehyde. The product was fully characterized using different spectroscopic techniques; FTIR, NMR, UV-Vis, high resolution mass spectrometry and X-ray diffraction. The relative stability and percent of population of its two possible isomers (E and Z) were calculated using the B3LYP/6-311++G(d,p) method in gas phase and in solution. In agreement with the X-ray results, it was found that Z-isomer is the most stable one in both gas phase and solution. The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO), and chemical shift values were also calculated using the same level of theory. The TD-DFT results of the studied nitrone predicted a π-π∗ transition band at 285.1 nm (fosc = 0.3543) in the gas phase. The rest of the spectral bands undergo either hyperchromic or hypsochromic shifts in the presence of solvent. Polarizability and HOMO-LUMO gap values were used to predict the nonlinear optical properties (NLO) of the studied compound. NBO analysis has been used to determine the most accurate Lewis structure of the studied molecule.

Spectroscopic analysis of radiation-generated changes in tensile properties of a polyetherimide film

International Nuclear Information System (INIS)

Long, E.R. Jr.; Long, S.A.T.

1985-05-01

The effects of electron radiation on Ultem, a polyetherimide were studied for doses from 2 x 10 to the 9th power to 6 x 10 to the 9th power rad. Specimens were studied for tensile property testing and for electron paramagnetic resonance and infrared spectroscopic measurements of molecular structure. A Faraday cup design and a method for remote temperature measurement were developed. The spectroscopic data show that radiation caused dehydrogenation of methyl groups, rupture of main-chain ether linkage, and opening of imide rings, all to form radicals and indicate that the so-formed atomic hydrogen attached to phenyl radicals, but not to phenoxyl radicals, which would have formed hydroxyls. The observed decays of the radiation-generated phenoxyl, gem-dimethyl, and carbonyl radicals were interpreted as a combining of the radicals to form crosslinking. This crosslinking is the probable cause of the major reduction in the elongation of the tensile specimens after irradiation. Subsequent classical solubility tests indicate that the irradiation caused massive crosslinking

Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.

Science.gov (United States)

Pathak, Arup Kumar; Mukherjee, Tulsi; Maity, Dilip Kumar

2010-01-18

The vibrational (IR and Raman) and photoelectron spectral properties of hydrated iodine-dimer radical-anion clusters, I(2)(*-) x n H(2)O (n=1-10), are presented. Several initial guess structures are considered for each size of cluster to locate the global minimum-energy structure by applying a Monte Carlo simulated annealing procedure including spin-orbit interaction. In the Raman spectrum, hydration reduces the intensity of the I-I stretching band but enhances the intensity of the O-H stretching band of water. Raman spectra of more highly hydrated clusters appear to be simpler than the corresponding IR spectra. Vibrational bands due to simultaneous stretching vibrations of O-H bonds in a cyclic water network are observed for I(2)(*-) x n H(2)O clusters with n > or = 3. The vertical detachment energy (VDE) profile shows stepwise saturation that indicates closing of the geometrical shell in the hydrated clusters on addition of every four water molecules. The calculated VDE of finite-size small hydrated clusters is extrapolated to evaluate the bulk VDE value of I(2)(*-) in aqueous solution as 7.6 eV at the CCSD(T) level of theory. Structure and spectroscopic properties of these hydrated clusters are compared with those of hydrated clusters of Cl(2)(*-) and Br(2)(*-).

NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study

Science.gov (United States)

Dikmen, Gökhan; Alver, Özgür; Parlak, Cemal

2018-04-01

Solvent dependent structural properties of 4-carboxy phenylboronic acid (4-cpba) were investigated by X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopic methods. The molecular structure and geometric parameters were determined by some computational methods such as B3LYP/6-31 + G(3df,p), HF/aug-cc-pvtz and MP2/6-31G(d). Detailed elucidation of the structural and spectroscopic properties of 4-cpba was carried out with 1H, HETCOR and DOSY NMR experiments. Solvent effects on the structural properties were monitored on the changes of 1H NMR spectra by using various solvents and it was observed that 4-cpba shows serious structural preferences depending on the solvent used.

Mossbauer spectroscopic studies in ferroboron

Science.gov (United States)

Yadav, Ravi Kumar; Govindaraj, R.; Amarendra, G.

2017-05-01

Mossbauer spectroscopic studies have been carried out in a detailed manner on ferroboron in order to understand the local structure and magnetic properties of the system. Evolution of the local structure and magnetic properties of the amorphous and crystalline phases and their thermal stability have been addressed in a detailed manner in this study. Role of bonding between Fe 4s and/or 4p electrons with valence electrons of boron (2s,2p) in influencing the stability and magnetic properties of Fe-B system is elucidated.

The Spectroscopic and Conductive Properties of Ru(II Complexes with Potential Anticancer Properties

Directory of Open Access Journals (Sweden)

Adebayo A. Adeniyi

2014-01-01

Full Text Available Different density functional methods (DFT have been used to optimize and study the chemistry of five potential anticancer complexes in terms of their electronic, conductive, and spectroscopic properties. Many of the computed properties in addition to the IR and QTAIM analysis of the NMR are dipole moment vector (μi, linear polarizability tensor (αij, first hyperpolarizability tensors (βijk, polarizability exaltation index (Γ, and chemical hardness (η of the complexes. Stable low energy geometries are obtained using basis set with effective core potential (ECP approximation but, in the computation of atomic or molecular properties, the metal Ru atom is better treated with higher all electron basis set like DGDZVP. The spectroscopic features like the IR of the metal-ligand bonds and the isotropic NMR shielding tensor of the coordinated atoms are significantly influenced by the chemical environment of the participating atoms. The carboxylic and pyrazole units are found to significantly enhance the polarizabilities and hyperpolarizabilities of the complexes while the chloride only improves the polarity of the complexes. Fermi contacts (FC have the highest effect followed by the PSO among all the four Ramsey terms which defined the total spin-spin coupling constant J (HZ of these complexes.

Synthesis and spectroscopic properties of transfermium isotopes with Z = 105, 106 and 107

International Nuclear Information System (INIS)

Streicher, B.

2006-01-01

The quest for production of new elements has been on for several decades. On the way up the ladder of nuclear chart the systematic research of nuclear properties of elements in transfermium region has been severely overlooked. This drawback is being rectified in past few years by systematic synthesis of especially even-even and odd-A isotopes of these elements. This work proceeds forward also with major contribution of velocity filter SHIP, placed at GSI, Darmstadt. This experimental device represents a unique possibility due to high (up to 1 pμA) beam currents provided by UNILAC accelerator and advancing detection systems to study by means of decay spectroscopy the nuclear structure of isotopes for the elements, possibly up to proton number Z = 110. As the low lying single-particle levels are especially determined by the unpaired nucleon, the odd mass nuclei provide a valuable source of information about the nuclear structure. Such results can be directly compared with the predictions of the calculations based on macroscopic-microscopic model of nuclear matter, thus proving an unambiguous test of the correctness of present models and their power to predict nuclear properties towards yet unknown regions. This work concentrates on the spectroscopic analysis of few of such nuclei. Namely it deals with isotopes 261 Sg and 257 Rf with one unpaired neutron, as well as isotopes 257 Db and 253 Lr with one unpaired proton configuration. Moreover, the analysis of odd-odd nuclei of the the decay sequence 262 Bg → 258 Db → 254 Lr → produced in various experiments at SHIP is discussed in detail. Exhaustive spectroscopic analysis of these data is provided, revealing new information on α, β, EC and SF decay modes of these very heavy isotopes, and deepening the knowledge of the low lying single-particle level structure. Outcomes resulting from the comparison with the systematics of experimentally derived nuclear properties as well as with the predictions of the

Spectroscopic study of silicate glass structure. Application to the case of iron and magnesium

International Nuclear Information System (INIS)

Rossano, Stephanie

2008-01-01

During the last 10 years, I focused my research topics on silicate glass structure. More specifically I have been interested by two main components of natural and technological silicate glasses, Fe and Mg. Using solid state spectroscopic methods adapted to the disordered nature of glass coupled to molecular dynamics simulation and modeling or ab initio calculation, I have studied the environment of iron and magnesium and their impact on glass properties. Information on the distribution of environments in glasses have been extracted. (author)

Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

Science.gov (United States)

Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

2016-02-05

Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

Structural and spectroscopic studies on Er3+ doped boro-tellurite glasses

Science.gov (United States)

Selvaraju, K.; Marimuthu, K.

2012-04-01

Er3+ doped boro-tellurite glasses with the chemical composition (69-x)B2O3-xTeO2-15MgO-15K2O-1Er2O3 (where x=0, 10, 20, 30 and 40 wt%) have been prepared and their structural and spectroscopic behavior were studied and reported. The varying tellurium dioxide content in the host matrix that results, changes in structural and spectroscopic behavior around Er3+ ions are explored through XRD, FTIR, UV-VIS-NIR and luminescence measurements. The XRD pattern confirms the amorphous nature of the prepared glasses and the FTIR spectra explore the fundamental groups and the local structural units in the prepared boro-tellurite glasses. The bonding parameters (βbar and δ) have been calculated from the observed band positions of the absorption spectra to claim the ionic/covalent nature of the prepared glasses. The Judd-Ofelt (JO) intensity parameters Ωλ (λ=2, 4 and 6) were determined through experimental and calculated oscillator strengths obtained from the absorption spectra and their results are studied and compared with reported literature. The variation in the JO parameters Ωλ (λ=2, 4 and 6) with the change in chemical composition have been discussed in detail. The JO parameters have also been used to derive the important radiative properties like transition probability (A), branching ratio (βR) and peak stimulated emission cross-section (σPE) for the excited state transitions 2H9/2→4I15/2 and 2H11/2 and 4S3/2→4I15/2 of the Er3+ ions and the results were studied and reported. Using Davis and Mott theory, optical band gap energy (Eopt) values for the direct and indirect allowed transitions have been calculated and discussed along with the Urbach energy values for the prepared Er3+ doped boro-tellurite glasses in the present study. The optical properties of the prepared glasses with the change in tellurium dioxide have been studied and compared with similar results.

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment.

Science.gov (United States)

Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Puzzarini, Cristina

2013-03-12

A state-of-the-art computational strategy for the evaluation of accurate molecular structures as well as thermodynamic and spectroscopic properties along with the direct simulation of infrared (IR) and Raman spectra is established, validated (on the basis of the experimental data available for the Ip glycine conformer) and then used to provide a reliable and accurate characterization of the elusive IVn/gtt and IIIp/tct glycine conformers. The integrated theoretical model proposed is based on accurate post-Hartree-Fock computations (involving composite schemes) of energies, structures, properties, and harmonic force fields coupled to DFT corrections for the proper inclusion of vibrational effects at an anharmonic level (as provided by general second-order perturbative approach). It is shown that the approach presented here allows the evaluation of structural, thermodynamic, and spectroscopic properties with an overall accuracy of about, or better than, 0.001 Å, 20 MHz, 1 kJ·mol(-1), and 10 cm(-1) for bond distances, rotational constants, conformational enthalpies, and vibrational frequencies, respectively. The high accuracy of the computational results allows one to support and complement experimental studies, thus providing (i) an unequivocal identification of several conformers concomitantly present in the experimental mixture and (ii) data not available or difficult to experimentally derive.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

International Nuclear Information System (INIS)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-01-01

Highlights: ► We study properties of Ph 2 Tz and (PhTz) n Ph as candidates for organic electronics. ► The synthesis of Ph 2 Tz was performed through a modified Pinner-type reaction. ► IR/Raman spectra allowed to conclude that Ph 2 Tz is nearly planar in liquid phase. ► Electronic structure was studied by UV–Vis/TD-DFT methods in different solvents. ► Bandgap, E LUMO , electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph 2 Tz) and some oligomeric derivatives. Ph 2 Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV–Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Raman and infrared spectroscopic studies of the structure of water (H2O, HOD, D2O) in stoichiometric crystalline hydrates and in electrolyte solutions

International Nuclear Information System (INIS)

Buanam-Om, C.

1981-01-01

The chapter of reviews presents in particular the Badger-Bauer-rule, distance and angle dependence of O-H...Y hydrogen bond and the structure of aqueous electrolyte solutions. A chapter of vibrational spectroscopic investigations of crystalline hydrates - metal perchlorate hydrates follows. Two further chapters just so investigate metal halide hydrates and some sulfate hydrates and related systems. The following chapter describes near infrared spectroscopic investigations of HOD(D 2 O) and its electrolyte solutions. The concluding chapter contains thermodynamic consequences and some properties of electrolyte solutions from vibrational spectroscopic investigations. (SPI) [de

Redox properties of structural Fe in clay minerals: 3. Relationships between smectite redox and structural properties.

Science.gov (United States)

Gorski, Christopher A; Klüpfel, Laura E; Voegelin, Andreas; Sander, Michael; Hofstetter, Thomas B

2013-01-01

Structural Fe in clay minerals is an important redox-active species in many pristine and contaminated environments as well as in engineered systems. Understanding the extent and kinetics of redox reactions involving Fe-bearing clay minerals has been challenging due to the inability to relate structural Fe(2+)/Fe(total) fractions to fundamental redox properties, such as reduction potentials (EH). Here, we overcame this challenge by using mediated electrochemical reduction (MER) and oxidation (MEO) to characterize the fraction of redox-active structural Fe (Fe(2+)/Fe(total)) in smectites over a wide range of applied EH-values (-0.6 V to +0.6 V). We examined Fe(2+)/Fe(total )- EH relationships of four natural Fe-bearing smectites (SWy-2, SWa-1, NAu-1, NAu-2) in their native, reduced, and reoxidized states and compared our measurements with spectroscopic observations and a suite of mineralogical properties. All smectites exhibited unique Fe(2+)/Fe(total) - EH relationships, were redox active over wide EH ranges, and underwent irreversible electron transfer induced structural changes that were observable with X-ray absorption spectroscopy. Variations among the smectite Fe(2+)/Fe(total) - EH relationships correlated well with both bulk and molecular-scale properties, including Fe(total) content, layer charge, and quadrupole splitting values, suggesting that multiple structural parameters determined the redox properties of smectites. The Fe(2+)/Fe(total) - EH relationships developed for these four commonly studied clay minerals may be applied to future studies interested in relating the extent of structural Fe reduction or oxidation to EH-values.

Synthesis and spectroscopic properties of transfermium isotopes with Z = 105, 106 and 107

Energy Technology Data Exchange (ETDEWEB)

Streicher, B [Comenius University, Faculty of Mathematics, Physics and Informatics, Department of Nuclear Physics and Biopgysics, 84218 Bratislava (Slovakia)

2006-07-01

The quest for production of new elements has been on for several decades. On the way up the ladder of nuclear chart the systematic research of nuclear properties of elements in transfermium region has been severely overlooked. This drawback is being rectified in past few years by systematic synthesis of especially even-even and odd-A isotopes of these elements. This work proceeds forward also with major contribution of velocity filter SHIP, placed at GSI, Darmstadt. This experimental device represents a unique possibility due to high (up to 1 p{mu}A) beam currents provided by UNILAC accelerator and advancing detection systems to study by means of decay spectroscopy the nuclear structure of isotopes for the elements, possibly up to proton number Z = 110. As the low lying single-particle levels are especially determined by the unpaired nucleon, the odd mass nuclei provide a valuable source of information about the nuclear structure. Such results can be directly compared with the predictions of the calculations based on macroscopic-microscopic model of nuclear matter, thus proving an unambiguous test of the correctness of present models and their power to predict nuclear properties towards yet unknown regions. This work concentrates on the spectroscopic analysis of few of such nuclei. Namely it deals with isotopes {sup 261}Sg and {sup 257}Rf with one unpaired neutron, as well as isotopes {sup 257}Db and {sup 253}Lr with one unpaired proton configuration. Moreover, the analysis of odd-odd nuclei of the the decay sequence {sup 262}Bg {yields} {sup 258}Db {yields} {sup 254}Lr {yields} produced in various experiments at SHIP is discussed in detail. Exhaustive spectroscopic analysis of these data is provided, revealing new information on {alpha}, {beta}, EC and SF decay modes of these very heavy isotopes, and deepening the knowledge of the low lying single-particle level structure. Outcomes resulting from the comparison with the systematics of experimentally derived

Effects of thermal annealing on the optical, spectroscopic, and structural properties of tris (8-hydroxyquinolinate) gallium films grown on quartz substrates

Energy Technology Data Exchange (ETDEWEB)

Muhammad, Fahmi Fariq, E-mail: fahmi982@gmail.com [Low Dimensional Materials Research Center, Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Department of Physics, Faculty of Science and Engineering, University of Koya, Koya, Kurdistan Region (Iraq); Sulaiman, Khaulah [Low Dimensional Materials Research Center, Department of Physics, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia)

2011-10-03

Highlights: {yields} Achieving a broad absorption band for Gaq3 covering the whole UV and some parts of visible spectra. {yields} Increasing photoluminescence emission to five times stronger than that of pristine film. {yields} Conformational changes towards the formation of crystalline {alpha}-Gaq3 polymorph. {yields} Determination of glass transition temperature for Gaq3 (T{sub g} 182 deg. C) and Alq3 (T{sub g} = 173 deg. C). {yields} Improving and understanding the physical properties of Gaq3 film by means of thermal treatment. - Abstract: In this study we report the optical, spectroscopic, and structural properties of vacuum deposited tris (8-hydroxyquinolinate) gallium film upon thermal annealing in the temperature range from 85 deg. C to 255 deg. C under a flowing nitrogen gas for 10 min. The optical UV-vis-NIR and luminescence spectroscopy measurements were performed to estimate the absorption bands, optical energy gap (E{sub g}), and photoluminescence (PL) of the films. Fourier transform infrared (FTIR) spectroscopy and X-ray diffraction (XRD) techniques were used to probe the spectroscopic and structural nature of the films. We show that, by annealing the films from 85 deg. C to 235 deg. C, it is possible to achieve an enhanced absorption and increased photoluminescence to five times stronger than that of the pristine film. The PL quenching at 255 deg. C was attributed to the presence of plainer chains allow easy going for excitons to a long distance due to the crystalline region formation of {alpha}-Gaq3 polymorph. The reduction in E{sub g} and infrared absorption bands upon annealing were referred to the enhancement in {pi}-{pi} interchain interaction and conformational changes by re-arrangement of the Gaq3 quinolinate ligands, respectively. Stokes shift for the films were observed and calculated. From the differential scanning calorimetry, DSC measurements, higher glass transition temperature was observed for Gaq3 (T{sub g} = 182 deg. C) compared to

Redox properties of structural Fe in clay minerals. 2. Electrochemical and spectroscopic characterization of electron transfer irreversibility in ferruginous smectite, SWa-1.

Science.gov (United States)

Gorski, Christopher A; Klüpfel, Laura; Voegelin, Andreas; Sander, Michael; Hofstetter, Thomas B

2012-09-04

Structural Fe in clay minerals is an important, albeit poorly characterized, redox-active phase found in many natural and engineered environments. This work develops an experimental approach to directly assess the redox properties of a natural Fe-bearing smectite (ferruginous smectite, SWa-1, 12.6 wt % Fe) with mediated electrochemical reduction (MER) and oxidation (MEO). By utilizing a suite of one-electron-transfer mediating compounds to facilitate electron transfer between structural Fe in SWa-1 and a working electrode, we show that the Fe2+/Fe3+ couple in SWa-1 is redox-active over a large range of potentials (from E(H) = -0.63 V to +0.61 V vs SHE). Electrochemical and spectroscopic analyses of SWa-1 samples that were subject to reduction and re-oxidation cycling revealed both reversible and irreversible structural Fe rearrangements that altered the observed apparent standard reduction potential (E(H)(ø)) of structural Fe. E(H)(ø)-values vary by as much as 0.56 V between SWa-1 samples with different redox histories. The wide range of E(H)-values over which SWa-1 is redox-active and redox history-dependent E(H)(ø)-values underscore the importance of Fe-bearing clay minerals as redox-active phases in a wide range of redox regimes.

Combining sequence-based prediction methods and circular dichroism and infrared spectroscopic data to improve protein secondary structure determinations

Directory of Open Access Journals (Sweden)

Lees Jonathan G

2008-01-01

Full Text Available Abstract Background A number of sequence-based methods exist for protein secondary structure prediction. Protein secondary structures can also be determined experimentally from circular dichroism, and infrared spectroscopic data using empirical analysis methods. It has been proposed that comparable accuracy can be obtained from sequence-based predictions as from these biophysical measurements. Here we have examined the secondary structure determination accuracies of sequence prediction methods with the empirically determined values from the spectroscopic data on datasets of proteins for which both crystal structures and spectroscopic data are available. Results In this study we show that the sequence prediction methods have accuracies nearly comparable to those of spectroscopic methods. However, we also demonstrate that combining the spectroscopic and sequences techniques produces significant overall improvements in secondary structure determinations. In addition, combining the extra information content available from synchrotron radiation circular dichroism data with sequence methods also shows improvements. Conclusion Combining sequence prediction with experimentally determined spectroscopic methods for protein secondary structure content significantly enhances the accuracy of the overall results obtained.

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

Science.gov (United States)

Rokob, Tibor András; Srnec, Martin; Rulíšek, Lubomír

2012-05-21

In the last decade, we have witnessed substantial progress in the development of quantum chemical methodologies. Simultaneously, robust solvation models and various combined quantum and molecular mechanical (QM/MM) approaches have become an integral part of quantum chemical programs. Along with the steady growth of computer power and, more importantly, the dramatic increase of the computer performance to price ratio, this has led to a situation where computational chemistry, when exercised with the proper amount of diligence and expertise, reproduces, predicts, and complements the experimental data. In this perspective, we review some of the latest achievements in the field of theoretical (quantum) bioinorganic chemistry, concentrating mostly on accurate calculations of the spectroscopic and physico-chemical properties of open-shell bioinorganic systems by wave-function (ab initio) and DFT methods. In our opinion, the one-to-one mapping between the calculated properties and individual molecular structures represents a major advantage of quantum chemical modelling since this type of information is very difficult to obtain experimentally. Once (and only once) the physico-chemical, thermodynamic and spectroscopic properties of complex bioinorganic systems are quantitatively reproduced by theoretical calculations may we consider the outcome of theoretical modelling, such as reaction profiles and the various decompositions of the calculated parameters into individual spatial or physical contributions, to be reliable. In an ideal situation, agreement between theory and experiment may imply that the practical problem at hand, such as the reaction mechanism of the studied metalloprotein, can be considered as essentially solved.

Physico-Chemical and Structural Properties of DeNOx and SO2 Oxidation Catalysts

DEFF Research Database (Denmark)

Masters, Stephen Grenville; Oehlers, Cord; Nielsen, Kurt

1996-01-01

Commercial catalysts for NOx removal and SO2 oxidation and their model systems have been investigated by spectroscopic, thermal, electrochemical and X-ray methods. Structural information on the vanadium complexes and compounds as well as physico-chemical properties for catalyst model systems have...

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Energy Technology Data Exchange (ETDEWEB)

Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

2012-10-26

Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Spectroscopic properties of vitamin E models in solution

Science.gov (United States)

Oliveira, L. B. A.; Colherinhas, G.; Fonseca, T. L.; Castro, M. A.

2015-05-01

We investigate the first absorption band and the 13C and 17O magnetic shieldings of vitamin E models in chloroform and in water using the S-MC/QM methodology in combination with the TD-DFT and GIAO approaches. The results show that the solvent effects on these spectroscopic properties are small but a proper description of the solvent shift for 17O magnetic shielding of the hydroxyl group in water requires the use of explicit solute-solvent hydrogen bonds. In addition, the effect of the replacement of hydrogen atoms by methyl groups in the vitamin E models only affects magnetic shieldings.

Chemical mapping of pharmaceutical cocrystals using terahertz spectroscopic imaging.

Science.gov (United States)

Charron, Danielle M; Ajito, Katsuhiro; Kim, Jae-Young; Ueno, Yuko

2013-02-19

Terahertz (THz) spectroscopic imaging is a promising technique for distinguishing pharmaceuticals of similar molecular composition but differing crystal structures. Physicochemical properties, for instance bioavailability, are manipulated by altering a drug's crystal structure through methods such as cocrystallization. Cocrystals are molecular complexes having crystal structures different from those of their pure components. A technique for identifying the two-dimensional distribution of these alternate forms is required. Here we present the first demonstration of THz spectroscopic imaging of cocrystals. THz spectra of caffeine-oxalic acid cocrystal measured at low temperature exhibit sharp peaks, enabling us to visualize the cocrystal distribution in nonuniform tablets. The cocrystal distribution was clearly identified using THz spectroscopic data, and the cocrystal concentration was calculated with 0.3-1.3% w/w error from the known total concentration. From this result, THz spectroscopy allows quantitative chemical mapping of cocrystals and offers researchers and drug developers a new analytical tool.

Optical properties and electronic band structure of AgInSe2

International Nuclear Information System (INIS)

Ozaki, Shunji; Adachi, Sadao

2006-01-01

Optical properties of a chalcopyrite semiconductor AgInSe 2 have been studied by optical absorption, spectroscopic ellipsometry (SE), and thermoreflectance (TR) measurements. The measurements reveal distinct structures at energies of the critical points in the Brillouin zone. By performing the band-structure calculation, these critical points have been successfully assigned to specific points in the Brillouin zone. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2006], Wiley Periodicals, Inc.)

Morphology, structure and optical properties of sol-gel ITO thin films

Energy Technology Data Exchange (ETDEWEB)

Stoica, T.F.; Teodorescu, V.S.; Blanchin, M.G.; Stoica, T.A.; Gartner, M.; Losurdo, M.; Zaharescu, M

2003-08-15

The alkoxidic route and the spinning deposition were used to prepare monolayer sol-gel indium tin oxide (ITO) films. The morphology and crystalline structure were investigated by cross-section transmission electron microscopy (XTEM) and atomic force microscopy (AFM). The ITO sol-gel mono-layer contains three regions of different porosities. The basic crystalline structure is that of the In{sub 2}O{sub 3} lattice. The optical properties have been studied by optical transmission and spectroscopic ellipsometry.

Composition, structure, and properties of iron-rich nontronites of different origins

Energy Technology Data Exchange (ETDEWEB)

Palchik, N. A., E-mail: nadezhda@igm.nsc.ru; Grigorieva, T. N.; Moroz, T. N. [Russian Academy of Sciences, Sobolev Institute of Geology and Mineralogy, Siberian Branch (Russian Federation)

2013-03-15

The composition, structure, and properties of smectites of different origins have been studied by X-ray diffraction, IR spectroscopy, scanning electron microscopy, and microprobe analysis. The results showed that nontronites of different origins differ in composition, properties, morphology, and IR spectroscopic characteristics. Depending on the degree of structural order and the negative charge of iron-silicate layers in nontronites, the shift of the 001 reflection to smaller angles as a result of impregnation with ethylene glycol (this shift is characteristic of the smectite group) occurs differently. The calculated values of the parameter b (from 9.11 to 9.14A) are valid for the extreme terms of dioctahedral smectite representatives: nontronites.

Using non-invasive molecular spectroscopic techniques to detect unique aspects of protein Amide functional groups and chemical properties of modeled forage from different sourced-origins.

Science.gov (United States)

Ji, Cuiying; Zhang, Xuewei; Yu, Peiqiang

2016-03-05

The non-invasive molecular spectroscopic technique-FT/IR is capable to detect the molecular structure spectral features that are associated with biological, nutritional and biodegradation functions. However, to date, few researches have been conducted to use these non-invasive molecular spectroscopic techniques to study forage internal protein structures associated with biodegradation and biological functions. The objectives of this study were to detect unique aspects and association of protein Amide functional groups in terms of protein Amide I and II spectral profiles and chemical properties in the alfalfa forage (Medicago sativa L.) from different sourced-origins. In this study, alfalfa hay with two different origins was used as modeled forage for molecular structure and chemical property study. In each forage origin, five to seven sources were analyzed. The molecular spectral profiles were determined using FT/IR non-invasive molecular spectroscopy. The parameters of protein spectral profiles included functional groups of Amide I, Amide II and Amide I to II ratio. The results show that the modeled forage Amide I and Amide II were centered at 1653 cm(-1) and 1545 cm(-1), respectively. The Amide I spectral height and area intensities were from 0.02 to 0.03 and 2.67 to 3.36 AI, respectively. The Amide II spectral height and area intensities were from 0.01 to 0.02 and 0.71 to 0.93 AI, respectively. The Amide I to II spectral peak height and area ratios were from 1.86 to 1.88 and 3.68 to 3.79, respectively. Our results show that the non-invasive molecular spectroscopic techniques are capable to detect forage internal protein structure features which are associated with forage chemical properties. Copyright © 2015 Elsevier B.V. All rights reserved.

Spectroscopic and thermal properties of uranium relevant to atomic schemes for laser isotope separation

International Nuclear Information System (INIS)

Ahmad, S.A.; Pandey, P.L.

1980-01-01

Spectroscopic data on uranium atom and thermal properties of uranium relevant to atomic schemes for laser isotope separation have been presented in this report. All the relevant spectroscopic data reported in literature so far, as well as some other parameters like photo-absorption cross sections, branching ratios, effects of magnetic and electric fields, evaluated using the existing data, have been presented here. Among the thermal properties, parameters like vapour pressure and number densities for U/Liquid U, U/URe 2 and U/UP systems, partition function, percentage population distribution in energy levels, thermal ionisation and velocities of uranium atom have been presented at different temperatures. Different possible collision processes are mentioned and cross-sections of U-U + charge-exchange and U + + e radiative recombination processes have been also evaluated. (author)

Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer

Science.gov (United States)

Almeida, Michell O.; Barros, Daiane A. S.; Araujo, Sheila C.; Faria, Sergio H. D. M.; Maltarollo, Vinicius G.; Honorio, Kathia M.

2017-09-01

Cancer cells can expand to other parts of body through blood system and nodes from a mechanism known as metastasis. Due to the large annual growth of cancer cases, various biological targets have been studied and related to this disorder. A very interesting target related to cancer is human epidermal growth factor receptor 2 (HER2). In this study, we analyzed the main intermolecular interactions between a drug used in the cancer treatment (5-fluorouracil) and HER2. Molecular modeling methods were also employed to assess the molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM and HOMO-LUMO energies of 5-FU. From the docking simulations it was possible to analyze the interactions that occur between some residues in the binding site of HER2 and 5-FU. To validate the choice of basis set that was used in the NBO and QTAIM analyses, theoretical calculations were performed to obtain FT-IR and UV/Vis spectra, and the theoretical results are consistent with the experimental data, showing that the basis set chosen is suitable. For the maximum λ from the theoretical calculation (254.89 nm) of UV/Vis, the electronic transition from HOMO to LUMO occurs at 4.89 eV. From NBO analyses, we observed interactions between Asp863 and 5-FU, i.e. the orbitals with high transfer of electrons are LP O15 (donor NBO) and BD* (π) N1-H10 (acceptor NBO), being that the value of this interaction is 7.72 kcal/mol. Results from QTAIM indicate one main intermolecular H bond, which is necessary to stabilize the complex formed between the ligands and the biological target. Therefore, this study allowed a careful evaluation on the main structural, spectroscopic and electronic properties involved in the interaction between 5-FU and HER2, an important biological complex related to the cancer treatment.

Structural and spectroscopic studies on Er{sup 3+} doped boro-tellurite glasses

Energy Technology Data Exchange (ETDEWEB)

Selvaraju, K. [Department of Physics, Gandhigram Rural University, Gandhigram - 624 302 (India); Marimuthu, K., E-mail: mari_ram2000@yahoo.com [Department of Physics, Gandhigram Rural University, Gandhigram - 624 302 (India)

2012-04-01

Er{sup 3+} doped boro-tellurite glasses with the chemical composition (69-x)B{sub 2}O{sub 3}-xTeO{sub 2}-15MgO-15K{sub 2}O-1Er{sub 2}O{sub 3} (where x=0, 10, 20, 30 and 40 wt%) have been prepared and their structural and spectroscopic behavior were studied and reported. The varying tellurium dioxide content in the host matrix that results, changes in structural and spectroscopic behavior around Er{sup 3+} ions are explored through XRD, FTIR, UV-VIS-NIR and luminescence measurements. The XRD pattern confirms the amorphous nature of the prepared glasses and the FTIR spectra explore the fundamental groups and the local structural units in the prepared boro-tellurite glasses. The bonding parameters ({beta}{sup Macron} and {delta}) have been calculated from the observed band positions of the absorption spectra to claim the ionic/covalent nature of the prepared glasses. The Judd-Ofelt (JO) intensity parameters {Omega}{sub {lambda}} ({lambda}=2, 4 and 6) were determined through experimental and calculated oscillator strengths obtained from the absorption spectra and their results are studied and compared with reported literature. The variation in the JO parameters {Omega}{sub {lambda}} ({lambda}=2, 4 and 6) with the change in chemical composition have been discussed in detail. The JO parameters have also been used to derive the important radiative properties like transition probability (A), branching ratio ({beta}{sub R}) and peak stimulated emission cross-section ({sigma}{sub P}{sup E}) for the excited state transitions {sup 2}H{sub 9/2}{yields}{sup 4}I{sub 15/2} and {sup 2}H{sub 11/2} and {sup 4}S3{sub /2}{yields}{sup 4}I{sub 15/2} of the Er{sup 3+} ions and the results were studied and reported. Using Davis and Mott theory, optical band gap energy (E{sub opt}) values for the direct and indirect allowed transitions have been calculated and discussed along with the Urbach energy values for the prepared Er{sup 3+} doped boro-tellurite glasses in the present study. The

Structural, thermal and spectroscopic properties of highly Er3+-doped novel oxyfluoride glasses for photonic application

Energy Technology Data Exchange (ETDEWEB)

Kesavulu, C.R. [Department of Physics, Changwon National University, Changwon 641-773 (Korea, Republic of); Sreedhar, V.B.; Jayasankar, C.K. [Department of Physics, Sri Venkateswara University, Tirupati 517502 (India); Jang, Kiwan [Department of Physics, Changwon National University, Changwon 641-773 (Korea, Republic of); Shin, Dong-Soo [Department of Chemistry, Changwon National University, Changwon 641-773 (Korea, Republic of); Yi, Soung Soo, E-mail: ssyi@silla.ac.kr [Department of Electronic Materials Engineering, Silla University, Busan 617-736 (Korea, Republic of)

2014-03-01

Graphical abstract: - Highlights: • Er{sup 3+}-doped novel oxyfluoride glasses have been prepared by melt quenching technique. • Structural, thermal and spectroscopic properties have been carried out. • SALSFEr glasses exhibit intense green and weak red emissions at 365 nm excitation. • Major laser transition for Er{sup 3+} ion in SALSFEr glasses is {sup 4}I{sub 13/2} → {sup 4}I{sub 15/2} (1.53 μm). • These results suggest the possibility of using SALSFEr glasses as photonic devices. - Abstract: The Er{sup 3+}-doped novel oxyfluoride glasses of composition (43 − x)SiO{sub 2}–10Al{sub 2}O{sub 3}–24LiF–23SrF{sub 2}–xEr{sub 2}O{sub 3}, where x = 1.0, 2.0, 4.0 and 6.0 mol%, have been prepared by conventional melt quenching technique and are characterized through X-ray diffraction (XRD), differential thermal analysis (DTA), Raman, Fourier transform infrared (FT-IR) analysis, optical absorption spectra, visible (vis) and near-infrared (NIR) emission spectra measurements. Judd–Ofelt (JO) intensity parameters (Ω{sub λ}, λ = 2, 4 and 6) have been derived from the absorption spectrum of 1.0 mol% Er{sub 2}O{sub 3} doped glass and are in turn used to calculate radiative properties for the important luminescent levels of Er{sup 3+} ions. The studied glasses show intense green and weak red visible emissions under 365 nm excitation. The decrease in visible emission intensities with concentration of Er{sup 3+} ions has been explained due to energy transfer processes between Er{sup 3+} ions. Upon excitation at 980 nm laser diode, an intense 1.53 μm NIR emission has been observed with the maximum full width at half maximum (FWHM) for Er{sup 3+}-doped oxyfluoride glasses. The higher Er{sup 3+} ion doping capability and relatively high gain and broad emission at 1.5 μm are the most notable features of these glasses to realize efficient short-length optical amplifiers.

Hybrid Biodegradable Hydrogels Obtained from Nanoclay and Carboxymethylcellulose Polysaccharide: Hydrophilic, Kinetic, Spectroscopic and Morphological Properties.

Science.gov (United States)

Nascimento, Denis W S; de Moura, Márcia R; Mattoso, Luiz H C; Aouada, Fauze A

2017-01-01

In this paper, series of novel nanocomposite hydrogels based on polyacrylamide (PAAm), carboxymethylcellulose (CMC) and nanoclay were synthesized. Hydrophilic, kinetic, spectroscopic and morphological properties were investigated as function of their constituents. Spectroscopic properties confirmed the obtaining of the nanocomposites. It was also observed that the nanocomposites have walls of pores with a more rugged morphology compared with the morphology of the hydrogel without clay, contributing to repel the water molecules. Besides, the results showed that the velocity and quantity of water uptake may be controlled by adjusting of matrix rigidity, i.e., nanoclay content into polymeric matrix. This behavior is required to future application in agriculture fields, specifically as carrier vehicle in controlled release of agrochemicals. Thus, these nanocomposites have technological application.

Optical properties of LiGaS2: an ab initio study and spectroscopic ellipsometry measurement

International Nuclear Information System (INIS)

Atuchin, V V; Lin, Z S; Isaenko, L I; Lobanov, S I; Kesler, V G; Kruchinin, V N

2009-01-01

Electronic and optical properties of lithium thiogallate crystal, LiGaS 2 , have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS 2 over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.

Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

Science.gov (United States)

Goings, Joshua James

Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra

On tungstates of divalent cations (I). Structural investigation and spectroscopic properties of Sr{sub 2}[WO{sub 5}] and Ba{sub 2}[WO{sub 5}

Energy Technology Data Exchange (ETDEWEB)

Jantz, Stephan G.; Dialer, Marwin; Hoeppe, Henning A. [Lehrstuhl fuer Festkoerperchemie, Universitaet Augsburg (Germany); Pielnhofer, Florian [Abteilung Nanochemie, Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

2017-12-13

The crystal structures of Sr{sub 2}[WO{sub 5}] [Pna2{sub 1}, a = 7.2457(3) Aa, b = 10.8867(5) Aa, c = 5.5391(3) Aa, Z = 4, R{sub int} = 0.0671, R{sub 1} = 0.0495, wR{sub 2} = 0.0462] and Ba{sub 2}[WO{sub 5}] [Pnma, a = 7.3828(2) Aa, b = 5.71420(10) Aa, c = 11.4701(3) Aa, Z = 4, R{sub int} = 0.0294, R{sub 1} = 0.0146, wR{sub 2} = 0.0284] are revised, based on single-crystal XRD data. Furthermore spectroscopic data (infrared, Raman, and UV/Vis) assisted by DFT calculations are discussed and first results on the luminescence properties of Sr{sub 2}[WO{sub 5}]:Eu{sup 3+} are presented. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

UV-Vis spectroscopy of tyrosine side-groups in studies of protein structure. Part 1: basic principles and properties of tyrosine chromophore.

Science.gov (United States)

Antosiewicz, Jan M; Shugar, David

2016-06-01

Spectroscopic properties of tyrosine residues may be employed in structural studies of proteins. Here we discuss several different types of UV-Vis spectroscopy, like normal, difference and second-derivative UV absorption spectroscopy, fluorescence spectroscopy, linear and circular dichroism spectroscopy, and Raman spectroscopy, and corresponding optical properties of the tyrosine chromophore, phenol, which are used to study protein structure.

Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide

International Nuclear Information System (INIS)

Mtat, D.; Touati, R.; Guerfel, T.; Walha, K.; Ben Hassine, B.

2016-01-01

Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C 17 H 22 NO 2 Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P2 1 2 1 2 1 . In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along a axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β tot of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.

Spectroscopic Evidence for Nonuniform Starspot Properties on II Pegasi

Science.gov (United States)

ONeal, Douglas; Saar, Steven H.; Neff, James E.

1998-01-01

We present spectroscopic evidence for Multiple Spot temperatures on the RS CVn star II Pegasi (HD 224085). We model the strengths of the 7055 and 8860 A TiO absorption bands in the spectrum of II Peg using weighted sums of inactive comparison spectra: a K star to represent the nonspotted photosphere and an M star to represent the spots. The best fit yields independent measurements of the starspot filling factor (f(sub s) and mean spot temperature (T(sub s)) averaged over the visible hemisphere of the star. During three-fourths of a rotation of II Peg in late 1996, we measure a constant f(sub s) approximately equals 55% +/- 5%. However, (T(sub s) varies from 3350 +/- 60 to 3550 +/- 70 K. We compute (T(sub s) for two simple models: (1) a star with two distinct spot temperatures, and (2) a star with different umbral/penumbral area ratios. The changing (T(sub s) correlates with emission strengths of H(alpha) and the Ca II infrared triplet in the sense that cooler (T(sub s) accompanies weaker emission. We explore possible implications of these results for the physical properties of the spots on II Peg and for stellar surface structure in general.

Thermal, structural and spectroscopic investigations on Eu{sup 3+} doped boro-tellurite glasses

Energy Technology Data Exchange (ETDEWEB)

Selvaraju, K. [Department of Physics, Gandhigram Rural University, Gandhigram 624 302 (India); Marimuthu, K., E-mail: mari_ram2000@yahoo.com [Department of Physics, Gandhigram Rural University, Gandhigram 624 302 (India); Seshagiri, T.K.; Godbole, S.V. [Radiochemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

2011-12-15

Highlights: Black-Right-Pointing-Pointer Fundamental O-H, (BO{sub 3}){sup -} vibrations and B-O-B linkages in borate network explored. Black-Right-Pointing-Pointer The covalent nature of the Eu{sup 3+} ions with surrounding ligands have been confirmed. Black-Right-Pointing-Pointer B3TMK glass is found to be the best optical candidate for laser working at 612 nm. - Abstract: Eu{sup 3+} doped boro-tellurite glasses with the chemical composition (69 - x)B{sub 2}O{sub 3}-xTeO{sub 2}-15Mg{sub 2}O-15K{sub 2}O-1Eu{sub 2}O{sub 3} (where x = 0, 10, 20, 30 and 40 wt%) have been synthesized and its thermal, structural and spectroscopic behavior were studied and reported. The thermal behavior of the Eu{sup 3+} doped boro-tellurite glasses were explored through DTA thermograms. The presence of varying tellurium dioxide results in structural and spectroscopic changes around Eu{sup 3+} ions and are explored through XRD, FTIR, UV-vis, Luminescence and lifetime measurements. The XRD pattern confirms the amorphous nature and the FTIR spectra reveal the formation of the local structural units BO{sub 3} and BO{sub 4} in the prepared glasses. The bonding parameters (-bar {beta} and {delta}) have been calculated based on the observed band positions of the absorption spectra. The Judd-Ofelt (JO) parameters were determined from the absorption and luminescence spectra and the results are presented. The variation in the JO intensity parameters {Omega}{sub {lambda}} ({lambda} = 2, 4 and 6) and the hypersensitive band positions with the change in chemical composition have been discussed in detail. The JO parameters have been used to derive important radiative properties like transition probabilities (A), branching ratios ({beta}{sub R}) and peak stimulated emission cross section ({sigma}E/P) for the {sup 5}D{sub 0} {yields} {sup 7}F{sub J} (J = 1, 2, 3 and 4) transitions of the Eu{sup 3+} ions. The varying optical properties of the prepared glasses with the change in tellurium dioxide have

Theoretical study of H2/+/ spectroscopic properties. II, III. [2p and 3d excited electronic states

Science.gov (United States)

Beckel, C. L.; Shafi, M.; Peek, J. M.

1973-01-01

Description of the theoretical spectroscopic properties of the 2p pi/sub u/ and 3d sigma/sub g/ excited states of the H2/+/ hydrogen molecular ion. Numerical integration of the Schrodinger equation is used to determine vibration-rotation eigenvalues. Dunham power series expansions are used to determine the equilibrium separation, potential coefficients, and spectroscopic constants. The eigenvalues are used to determine delta-G, Bv, Dv, and Hv.

PHOTOMETRIC AND SPECTROSCOPIC PROPERTIES OF NOVAE IN THE LARGE MAGELLANIC CLOUD

International Nuclear Information System (INIS)

Shafter, A. W.

2013-01-01

The photometric and spectroscopic properties of the 43 known LMC nova candidates are summarized and reviewed. Of these, photometric data sufficient to establish decline rates are available for 29 novae, while spectroscopic data sufficient to establish the spectroscopic classes are available for 18 systems. Half of the 18 novae belong to the Fe II class, with the remaining nine belonging to either the He/N or the Fe IIb classes. As seen in previous nova studies of M31 and M33, the He/N and Fe IIb novae have on average faster photometric developments than do their Fe II counterparts. Overall, the available photometry confirms earlier studies, and shows conclusively that LMC novae have faster rates of decline than do novae in the Galaxy and M31. It appears that the increased fraction of faster, He/N and Fe IIb novae observed in the LMC compared with M31 is almost certainly the result of differences in the underlying stellar population between the two galaxies. We propose that the younger population seen in the LMC compared with M31's bulge (where most of the novae are found), produces progenitor binaries with higher average white dwarf masses. The higher mean white dwarf mass not only produces a larger fraction of fast, He/N novae compared with M31, but also results in a relatively large recurrent nova population.

Spectroscopic and structural properties of polycrystalline Y{sub 2}Si{sub 2}O{sub 7} doped with Er{sup 3+}

Energy Technology Data Exchange (ETDEWEB)

Marciniak, L., E-mail: L.Marciniak@int.pan.wroc.pl [Institute for Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw (Poland); Hreniak, D.; Strek, W. [Institute for Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw (Poland); Piccinelli, F., E-mail: fabio.piccinelli@univr.it [Laboratorio di Chimica dello Stato Solido, DB, Università di Verona and INSTM, UdR Verona, Strada Le Grazie 15, 37134 Verona (Italy); Speghini, A.; Bettinelli, M. [Laboratorio di Chimica dello Stato Solido, DB, Università di Verona and INSTM, UdR Verona, Strada Le Grazie 15, 37134 Verona (Italy); Miritello, M., E-mail: maria.miritello@ct.infn.it [CNR-IMM MATIS and Dipartimento di Fisica e Astronomia, Università di Catania, Via S. Sofia 64, 95123 Catania (Italy); Lo Savio, R.; Cardile, P.; Priolo, F. [CNR-IMM MATIS and Dipartimento di Fisica e Astronomia, Università di Catania, Via S. Sofia 64, 95123 Catania (Italy)

2016-02-15

Powders of yttrium disilicate (Y{sub 2}Si{sub 2}O{sub 7}) doped with Er{sup 3+} have been prepared by the sol–gel method. The structure of the obtained powders has been determined. Room temperature emission spectra have been recorded and excited state decay profiles have been analyzed. Differences between the spectroscopic properties of Er{sup 3+} in monoclinic α-Y{sub 2}Si{sub 2}O{sub 7} (space group P-1) and β-Y{sub 2}Si{sub 2}O{sub 7} (space group C2/m) polymorphs have been investigated and shown. The significant broadening of the emission spectra recorded for the α phase compared to the one for the β phase was discussed in terms of higher number of Y{sup 3+} sites (4) present in the α phase with respect to only one Y{sup 3+} site in the case of β phase. The higher value of the luminescence decay time of β phase (11.2 ms) compared to the α phase (8.5 ms) is associated with the higher site symmetry of β-Y{sub 2}Si{sub 2}O{sub 7}. Moreover it was found that Er{sup 3+} concentration affects the shape of the {sup 4}I{sub 13/2}→{sup 4}I{sub 15/2} emission band. It results in changes of the relative emission intensities of peaks localized at 1527 nm and 1532 nm; this indicates changes of the Y{sup 3+} sites occupation on increasing the Er{sup 3+} concentration. The luminescence lifetime was observed to decrease with the increase of Er{sup 3+} concentration. The spectroscopic results have been compared with the ones relative to thin films of Y{sub 2}Si{sub 2}O{sub 7}:Er{sup 3+} with a similar composition. The lower value of the luminescence decay time observed for thin films compared to the powder of α phase was explained with the changes of the particles packing resulting in the change of the effective refractive index.

Optical properties of gold island films-a spectroscopic ellipsometry study

Energy Technology Data Exchange (ETDEWEB)

Loncaric, Martin, E-mail: mloncaric@irb.hr; Sancho-Parramon, Jordi; Zorc, Hrvoje

2011-02-28

Metal island films of noble metals are obtained by deposition on glass substrates during the first stage of evaporation process when supported metal nanoparticles are formed. These films show unique optical properties, owing to the localized surface plasmon resonance of free electrons in metal nanoparticles. In the present work we study the optical properties of gold metal island films deposited on glass substrates with different mass thicknesses at different substrate temperatures. The optical characterization is performed by spectroscopic ellipsometry at different angles of incidence and transmittance measurements at normal incidence in the same point of the sample. Fitting of the ellipsometric data allows determining the effective optical constants and thickness of the island film. A multiple oscillator approach was used to successfully represent the dispersion of the effective optical constants of the films.

Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer.

Science.gov (United States)

Almeida, Michell O; Barros, Daiane A S; Araujo, Sheila C; Faria, Sergio H D M; Maltarollo, Vinicius G; Honorio, Kathia M

2017-09-05

Cancer cells can expand to other parts of body through blood system and nodes from a mechanism known as metastasis. Due to the large annual growth of cancer cases, various biological targets have been studied and related to this disorder. A very interesting target related to cancer is human epidermal growth factor receptor 2 (HER2). In this study, we analyzed the main intermolecular interactions between a drug used in the cancer treatment (5-fluorouracil) and HER2. Molecular modeling methods were also employed to assess the molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM and HOMO-LUMO energies of 5-FU. From the docking simulations it was possible to analyze the interactions that occur between some residues in the binding site of HER2 and 5-FU. To validate the choice of basis set that was used in the NBO and QTAIM analyses, theoretical calculations were performed to obtain FT-IR and UV/Vis spectra, and the theoretical results are consistent with the experimental data, showing that the basis set chosen is suitable. For the maximum λ from the theoretical calculation (254.89nm) of UV/Vis, the electronic transition from HOMO to LUMO occurs at 4.89eV. From NBO analyses, we observed interactions between Asp863 and 5-FU, i.e. the orbitals with high transfer of electrons are LP O 15 (donor NBO) and BD* (π) N 1 -H 10 (acceptor NBO), being that the value of this interaction is 7.72kcal/mol. Results from QTAIM indicate one main intermolecular H bond, which is necessary to stabilize the complex formed between the ligands and the biological target. Therefore, this study allowed a careful evaluation on the main structural, spectroscopic and electronic properties involved in the interaction between 5-FU and HER2, an important biological complex related to the cancer treatment. Copyright © 2017 Elsevier B.V. All rights reserved.

Influence of Gd2O3 on thermal and spectroscopic properties of aluminosilicate glasses

Science.gov (United States)

Kasprzyk, Marta; Środa, Marcin

2018-06-01

A series of aluminosilicate glasses 25SiO2·(20-x)Al2O3·40Na2O·15BaO-xGd2O3 with 0 ≤ x ≤ 10 were prepared in order to analyze the influence of gadolinium on thermal and spectroscopic properties of these materials. Increasing of thermal parameters (Tg, Tx, Δcp, ΔT) values with higher Gd2O3 content was determined using DSC method. Crystalline phases, formed during heat treatment, were identified with XRD - NaAlSiO4 and BaSiO3 in glass with 0% mol. Gd2O3 and Gd9.33(SiO4)6O2, NaAlSiO4 and BaAl2Si2O6 in glass with 10% mol. Gd2O3. Spectroscopic analysis - FTIR and Raman - revealed Gd2O3 influence on glass structure in the same way like Al2O3, but some differences appear due to the differ bond strength and ionic radius between Gd and Al. Raman spectra confirmed higher network polymerization (enriched with Q2 units). Optical band gap energy (Eopt) and Urbach energy (ΔE) were calculated from the Tauc plot. Mechanical tests demonstrated lower microhardness with increasing content of Gd2O3 content, as a result of higher concentration of atoms with larger radius.

Synthesis, structure, spectroscopic investigations, and computational studies of optically pure β-ketoamide

Energy Technology Data Exchange (ETDEWEB)

Mtat, D.; Touati, R. [Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia); Guerfel, T., E-mail: taha-guerfel@yahoo.fr [Université de Kairouan, Laboratoire d’Electrochimie, Matériaux et Environnement (Tunisia); Walha, K. [Université de Sfax, M.E.S.Lab. Faculté des Sciences de Sfax (Tunisia); Ben Hassine, B. [Université de Monastir, Laboratoire de Synthèse Organique Asymétrique et Catalyse Homogène (UR11ES56), Faculté des Sciences (Tunisia)

2016-12-15

Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C{sub 17}H{sub 22}NO{sub 2}Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P2{sub 1}2{sub 1}2{sub 1}. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along a axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β{sub tot} of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.

Quantum chemical calculations and spectroscopic measurements of spectroscopic and thermodynamic properties of given uranyl complexes in aqueous solutions with possible environmental and industrial applications

Directory of Open Access Journals (Sweden)

Višňak Jakub

2016-01-01

Full Text Available A brief introduction into computational methodology and preliminary results for spectroscopic (excitation energies, vibrational frequencies in ground and excited electronic states and thermodynamic (stability constants, standard enthalpies and entropies of complexation reactions properties of some 1:1, 1:2 and 1:3 uranyl sulphato- and selenato- complexes in aqueos solutions will be given. The relativistic effects are included via Effective Core Potential (ECP, electron correlation via (TDDFT/B3LYP (dispersion interaction corrected and solvation is described via explicit inclusion of one hydration sphere beyond the coordinated water molecules. We acknowledge limits of this approximate description – more accurate calculations (ranging from semi-phenomenological two-component spin-orbit coupling up to four-component Dirac-Coulomb-Breit hamiltonian and Molecular Dynamics simulations are in preparation. The computational results are compared with the experimental results from Time-resolved Laser-induced Fluorescence Spectroscopy (TRLFS and UV-VIS spectroscopic studies (including our original experimental research on this topic. In case of the TRLFS and UV-VIS speciation studies, the problem of complex solution spectra decomposition into individual components is ill-conditioned and hints from theoretical chemistry could be very important. Qualitative agreement between our quantum chemical calculations of the spectroscopic properties and experimental data was achieved. Possible applications for geochemical modelling (e.g. safety studies of nuclear waste repositories, modelling of a future mining site and analytical chemical studies (including natural samples are discussed.

Optical properties of LiGaS{sub 2}: an ab initio study and spectroscopic ellipsometry measurement

Energy Technology Data Exchange (ETDEWEB)

Atuchin, V V [Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Lin, Z S [Beijing Center for Crystal R and D, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, PO Box 2711, Beijing 100190 (China); Isaenko, L I; Lobanov, S I [Laboratory of Crystal Growth, Institute of Geology and Mineralogy, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Kesler, V G [Laboratory of Physical Bases of Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation); Kruchinin, V N, E-mail: zslin@mail.ipc.ac.c [Laboratory for Ellipsometry of Semiconductor Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 90, 630090 (Russian Federation)

2009-11-11

Electronic and optical properties of lithium thiogallate crystal, LiGaS{sub 2}, have been investigated by both experimental and theoretical methods. The plane-wave pseudopotential method based on DFT theory has been used for band structure calculations. The electronic parameters of Ga 3d orbitals have been corrected by the DFT+U methods to be consistent with those measured with x-ray photoemission spectroscopy. Evolution of optical constants of LiGaS{sub 2} over a wide spectral range was determined by developed first-principles theory and dispersion curves were compared with optical parameters defined by spectroscopic ellipsometry in the photon energy range 1.2-5.0 eV. Good agreement has been achieved between theoretical and experimental results.

Spectroscopic identification and anti-biofilm properties of polar metabolites from the medicinal plant Helichrysum italicum against Pseudomonas aeruginosa.

Science.gov (United States)

D'Abrosca, Brigida; Buommino, Elisabetta; D'Angelo, Grazia; Coretti, Lorena; Scognamiglio, Monica; Severino, Valeria; Pacifico, Severina; Donnarumma, Giovanna; Fiorentino, Antonio

2013-11-15

Two new acylated styrylpyrones, one 5-methoxy-1(3H)-isobenzofuranone glucoside and a hydroxymethyl-orcinol derivative, along with sixteen known aromatic metabolites, including lignans, quinic acid derivatives low-molecular weight phenol glucosides, have been isolated from the methanol extract of Helichrysum italicum, a medicinal plant typical of the Mediterranean vegetation. The structures of these compounds have been elucidated on the basis of extensive 2D-NMR spectroscopic analyses, including COSY, TOCSY, HSQC, CIGAR-HMBC, H2BC and HSQC-TOCSY, along with Q-TOF HRMS(2) analysis. Selected compounds were evaluated for their anti-biofilm properties against Pseudomonas aeruginosa. Copyright © 2013. Published by Elsevier Ltd.

Linking vegetation structure, function and physiology through spectroscopic remote sensing

Science.gov (United States)

Serbin, S.; Singh, A.; Couture, J. J.; Shiklomanov, A. N.; Rogers, A.; Desai, A. R.; Kruger, E. L.; Townsend, P. A.

2015-12-01

Terrestrial ecosystem process models require detailed information on ecosystem states and canopy properties to properly simulate the fluxes of carbon (C), water and energy from the land to the atmosphere and assess the vulnerability of ecosystems to perturbations. Current models fail to adequately capture the magnitude, spatial variation, and seasonality of terrestrial C uptake and storage, leading to significant uncertainties in the size and fate of the terrestrial C sink. By and large, these parameter and process uncertainties arise from inadequate spatial and temporal representation of plant traits, vegetation structure, and functioning. With increases in computational power and changes to model architecture and approaches, it is now possible for models to leverage detailed, data rich and spatially explicit descriptions of ecosystems to inform parameter distributions and trait tradeoffs. In this regard, spectroscopy and imaging spectroscopy data have been shown to be invaluable observational datasets to capture broad-scale spatial and, eventually, temporal dynamics in important vegetation properties. We illustrate the linkage of plant traits and spectral observations to supply key data constraints for model parameterization. These constraints can come either in the form of the raw spectroscopic data (reflectance, absorbtance) or physiological traits derived from spectroscopy. In this presentation we highlight our ongoing work to build ecological scaling relationships between critical vegetation characteristics and optical properties across diverse and complex canopies, including temperate broadleaf and conifer forests, Mediterranean vegetation, Arctic systems, and agriculture. We focus on work at the leaf, stand, and landscape scales, illustrating the importance of capturing the underlying variability in a range of parameters (including vertical variation within canopies) to enable more efficient scaling of traits related to functional diversity of ecosystems.

Structural insights, protein-ligand interactions and spectroscopic characterization of isoformononetin

Science.gov (United States)

Srivastava, Anubha; Singh, Harshita; Mishra, Rashmi; Dev, Kapil; Tandon, Poonam; Maurya, Rakesh

2017-04-01

Isoformononetin, a methoxylated isoflavone present in medicinal plants, has non-estrogenic bone forming effect via differential mitogen-activated protein kinase (MAPK) signaling. Spectroscopic (FT-Raman, FT-IR, UV-vis and NMR spectra) and quantum chemical calculations using density functional theory (DFT) and 6-311++G(d,p) as a large basis set have been employed to study the structural and electronic properties of isoformononetin. A detailed conformational analysis is performed to determine the stability among conformers and the various possibilities of intramolecular hydrogen bonding formation. Molecular docking studies with different protein kinases were performed on isoformononetin and previously studied isoflavonoid, formononetin in order to understand their inhibitory nature and the effect of functional groups on osteogenic or osteoporosis associated proteins. It is found that the oxygen atoms of methoxy, hydroxyl groups attached to phenyl rings R1, R3 and carbonyl group attached to pyran ring R2, play a major role in binding with the protein kinases that is responsible for the osteoporosis; however, no hydrophobic interactions are observed between rings of ligand and protein. The electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT which predict that conformer II is a little bit more stable and chemically low reactive than conformer I of isoformononetin. To estimate the structure-activity relationship, the molecular electrostatic potential (MEP) surface map, and reactivity descriptors are calculated from the optimized geometry of the molecule. From these results, it is also found that isoformononetin is kinetically more stable, less toxic, weak electrophile and chemically less reactive than formononetin. The atoms in molecules and natural bond orbital analysis are applied for the detailed analysis of intra and intermolecular hydrogen bonding interactions.

Detecting outliers and learning complex structures with large spectroscopic surveys - a case study with APOGEE stars

Science.gov (United States)

Reis, Itamar; Poznanski, Dovi; Baron, Dalya; Zasowski, Gail; Shahaf, Sahar

2018-05-01

In this work, we apply and expand on a recently introduced outlier detection algorithm that is based on an unsupervised random forest. We use the algorithm to calculate a similarity measure for stellar spectra from the Apache Point Observatory Galactic Evolution Experiment (APOGEE). We show that the similarity measure traces non-trivial physical properties and contains information about complex structures in the data. We use it for visualization and clustering of the data set, and discuss its ability to find groups of highly similar objects, including spectroscopic twins. Using the similarity matrix to search the data set for objects allows us to find objects that are impossible to find using their best-fitting model parameters. This includes extreme objects for which the models fail, and rare objects that are outside the scope of the model. We use the similarity measure to detect outliers in the data set, and find a number of previously unknown Be-type stars, spectroscopic binaries, carbon rich stars, young stars, and a few that we cannot interpret. Our work further demonstrates the potential for scientific discovery when combining machine learning methods with modern survey data.

Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

Science.gov (United States)

Sureshkumar, B.; Mary, Y. Sheena; Resmi, K. S.; Panicker, C. Yohannan; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Narayana, B.; Suma, S.

2018-03-01

Two 8-hydroxyquinoline derivatives, 5,7-dichloro-8-hydroxyquinoline (57DC8HQ) and 5-chloro-7-iodo-8-hydroxy quinoline (5CL7I8HQ) have been investigated in details by means of spectroscopic characterization and computational molecular modelling techniques. FT-IR and FT-Raman experimental spectroscopic approaches have been utilized in order to obtain detailed spectroscopic signatures of title compounds, while DFT calculations have been used in order to visualize and assign vibrations. The computed values of dipole moment, polarizability and hyperpolarizability indicate that the title molecules exhibit NLO properties. The evaluated HOMO and LUMO energies demonstrate the chemical stability of the molecules. NBO analysis is made to study the stability of the molecules arising from hyperconjugative interactions and charge delocalization. DFT calculations have been also used jointly with MD simulations in order to investigate in details global and local reactivity properties of title compounds. Also, molecular docking has been also used in order to investigate affinity of title compounds against decarboxylase inhibitor and quinoline derivatives can be a lead compounds for developing new antiparkinsonian drug.

Spectroscopic Tools for Quantitative Studies of DNA Structure and Dynamics

DEFF Research Database (Denmark)

Preus, Søren

The main objective of this thesis is to develop quantitative fluorescence-based, spectroscopic tools for probing the 3D structure and dynamics of DNA and RNA. The thesis is founded on six peer-reviewed papers covering mainly the development, characterization and use of fluorescent nucleobase...... analogues. In addition, four software packages is presented for the simulation and quantitative analysis of time-resolved and steady-state UV-Vis absorption and fluorescence experiments....

Ab initio calculation of the electronic structure and spectroscopic properties of spinel γ-Sn3N4

International Nuclear Information System (INIS)

Ching, W. Y.; Rulis, Paul

2006-01-01

The electronic structure and physical properties of γ-Sn 3 N 4 in the spinel structure are investigated by first-principles calculations. The calculated band structure, electronic bonding, and optical properties are compared with two well-studied spinel nitrides γ-Si 3 N 4 and γ-Ge 3 N 4 . γ-Sn 3 N 4 is a semiconductor with a direct band gap of 1.40 eV and an attractive small electron effective mass of 0.17. Its optical properties are different from that of γ-Si 3 N 4 and γ-Ge 3 N 4 because of the difference in the conduction band minimum. The Sn K, Sn L 3 , Sn M 5 , and N K edges of the x-ray-absorption near-edge structure spectra in γ-Sn 3 N 4 are calculated using a supercell approach and are found to be rich in structures. These spectra are discussed in the context of the electronic structure of the unoccupied conduction band in the presence of the electron core-hole interaction. These calculated spectra can be used for the characterization of this novel compound

Effect of F- ions on physical and spectroscopic properties of Yb3+-doped TeO2-based glasses

International Nuclear Information System (INIS)

Wang Guonian; Dai Shixun; Zhang Junjie; Xu Shiqing; Hu Lili; Jiang Zhonghong

2005-01-01

The effects of F - ions on physical and spectroscopic properties of the Yb 3+ in tellurite glass system are investigated. The results show that the glass system takes on good thermal stability with the content of ZnF 2 lower than 15 mol%, both the emission cross-section and the fluorescence lifetime of Yb 3+ ions increase evidently which indicate that such oxyfluoride tellurite glass system is a promising laser host matrix for high power generation. FT-IR spectra were used to analyze the effect of F- ions on the structure of tellurite glasses and OH - groups in this glass system. Analysis demonstrates that addition of fluoride decreases the symmetry of the structure of tellurite glasses which increases the emission cross-section and removes the OH - groups, and which improves the measured fluorescence lifetime of Yb 3+ ions

Spectroscopic studies of copper enzymes

International Nuclear Information System (INIS)

Dooley, D.M.; Moog, R.; Zumft, W.; Koenig, S.H.; Scott, R.A.; Cote, C.E.; McGuirl, M.

1986-01-01

Several spectroscopic methods, including absorption, circular dichroism (CD), magnetic CD (MCD), X-ray absorption, resonance Raman, EPR, NMR, and quasi-elastic light-scattering spectroscopy, have been used to probe the structures of copper-containing amine oxidases, nitrite reductase, and nitrous oxide reductase. The basic goals are to determine the copper site structure, electronic properties, and to generate structure-reactivity correlations. Collectively, the results on the amine oxidases permit a detailed model for the Cu(II) sites in these enzymes to be constructed that, in turn, rationalizes the ligand-binding chemistry. Resonance Raman spectra of the phenylhydrazine and 2,4-dinitrophenyl-hydrazine derivatives of bovine plasma amine oxidase and models for its organic cofactor, e.g. pyridoxal, methoxatin, are most consistent with methoxatin being the intrinsic cofactor. The structure of the Cu(I) forms of the amine oxidases have been investigated by X-ray absorption spectroscopy (XAS); the copper coordination geometry is significantly different in the oxidized and reduced forms. Some anomalous properties of the amine oxidases in solution are explicable in terms of their reversible aggregation, which the authors have characterized via light scattering. Nitrite and nitrous oxide reductases display several novel spectral properties. The data suggest that new types of copper sites are present

Substitution effect of pentavalent bismuth ions on the electronic structure and physicochemical properties of perovskite-structured Ba(In0.5Ta0.5-xBix)O3 semiconductors

International Nuclear Information System (INIS)

Kim, Tae Woo; Hur, Su Gil; Hwang, Seong-Ju; Park, Hyunwoong; Park, Yiseul; Choi, Wonyong; Choy, Jin-Ho

2007-01-01

We have investigated the substitution effect of pentavalent bismuth ions on the electronic structure and physicochemical properties of barium indium tantalate. X-ray diffraction, X-ray absorption spectroscopic, and energy dispersive spectroscopic microprobe analyses reveal that, under oxygen atmosphere of 1 atm, pentavalent Bi ions are successfully stabilized in the octahedral site of the perovskite tantalate lattice. According to diffuse reflectance UV-vis spectroscopic analysis, the Bi substitution gives rise to the significant narrowing of band gap of barium indium tantalate even at a low Bi content of ∼5%, underscoring a high efficiency of Bi substitution in the band gap engineering. Such an effective narrowing of the band gap upon the Bi substitution would be attributable to the lowering of conduction band position due to the high electronegativity of Bi V substituent. As a result of band gap engineering, the Ba(In 0.5 Ta 0.5-x Bi x )O 3 compounds with x ≥ 0.03 can generate photocurrents under visible light irradiation (λ > 420 nm). Based on the present experimental findings, it becomes clear that the substitution of highly electronegative p-block element like Bi V ion can provide a very powerful tool for tailoring the electronic structure and physicochemical properties of wide band gap semiconductors

Natural organic UV-absorbent coatings based on cellulose and lignin: designed effects on spectroscopic properties.

Science.gov (United States)

Hambardzumyan, Arayik; Foulon, Laurence; Chabbert, Brigitte; Aguié-Béghin, Véronique

2012-12-10

Novel nanocomposite coatings composed of cellulose nanocrystals (CNCs) and lignin (either synthetic or fractionated from spruce and corn stalks) were prepared without chemical modification or functionalization (via covalent attachment) of one of the two biopolymers. The spectroscopic properties of these coatings were investigated by UV-visible spectrophotometry and spectroscopic ellipsometry. When using the appropriate weight ratio of CNC/lignin (R), these nanocomposite systems exhibited high-performance optical properties, high transmittance in the visible spectrum, and high blocking in the UV spectrum. Atomic force microscopy analysis demonstrated that these coatings were smooth and homogeneous, with visible dispersed lignin nodules in a cellulosic matrix. It was also demonstrated that the introduction of nanoparticles into the medium increases the weight ratio and the CNC-specific surface area, which allows better dispersion of the lignin molecules throughout the solid film. Consequently, the larger molecular expansion of these aromatic polymers on the surface of the cellulosic nanoparticles dislocates the π-π aromatic aggregates, which increases the extinction coefficient and decreases the transmittance in the UV region. These nanocomposite coatings were optically transparent at visible wavelengths.

Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family

Science.gov (United States)

Arrue, Lily; Rey, Marina; Rubilar-Hernandez, Carlos; Correa, Sebastian; Molins, Elies; Norambuena, Lorena; Zarate, Ximena; Schott, Eduardo

2017-11-01

Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as pesticide. In this context, we present the synthesis of new compounds: (E)-6-(3,4-dimethoxyphenyl)-3-(3-(3,4-dimethoxyphenyl)acryloyl)-1-(4-R-phenyl)- 5,6-dihydropyridazin-4(1H)-one (with R = sbnd H(1), -Cl(2), -Br(3), sbnd I(4) and sbnd COOH(5)) that was carried out by reaction of (1E, 6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione with a substituted phenylamine with general formula p-R-C6H4sbnd NH2 (R = sbnd H (1), sbnd Cl (2), -Br(3), sbnd I(4) and sbnd COOH(5)). This is the first synthesis report of a pyridazinone using as precursors a curcuminoid derivative and a diazonium salt formed in situ. All compounds were characterized by EA, FT-IR, UV-Vis, Emission,1H- and13C-NMR spectroscopy and the crystalline and molecular structure of 4 was solved by X-rays diffraction method. DFT and TD-DFT quantum chemical calculations were also employed to characterize the compounds and provide a rational explanation to the spectroscopic properties. To assess the biological activity of the systems, we focused on pesticide tests on compound 2, which showed an inhibitory effect in plant growth of Agrostis tenuis Higland.

Fiber optic spectroscopic digital imaging sensor and method for flame properties monitoring

Science.gov (United States)

Zelepouga, Serguei A [Hoffman Estates, IL; Rue, David M [Chicago, IL; Saveliev, Alexei V [Chicago, IL

2011-03-15

A system for real-time monitoring of flame properties in combustors and gasifiers which includes an imaging fiber optic bundle having a light receiving end and a light output end and a spectroscopic imaging system operably connected with the light output end of the imaging fiber optic bundle. Focusing of the light received by the light receiving end of the imaging fiber optic bundle by a wall disposed between the light receiving end of the fiber optic bundle and a light source, which wall forms a pinhole opening aligned with the light receiving end.

Structure-property relationship in dielectric mixtures: application of the spectral density theory

International Nuclear Information System (INIS)

Tuncer, Enis

2005-01-01

This paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites. The influence of structural differences and intrinsic electrical properties of constituents on the composite's overall electrical properties is investigated. The structural differences are resolved by fitting the dielectric data with an empirical formula and by the spectral density representation approach. At low concentrations of inclusions (concentrations lower than the percolation threshold), the spectral density functions are delta-sequences, which corresponds to the predictions of the general Maxwell-Garnett (MG) mixture formula. At high concentrations of inclusions (close to the percolation threshold) systems exhibit non-Debye-type dielectric dispersions, and the spectral density functions differ from each other and that predicted by the MG expression. The analysis of the dielectric dispersions with an empirical formula also brings out the structural differences between the considered geometries, however, the information is not qualitative. The empirical formula can only be used to compare structures. The spectral representation method on the other hand is a concrete way of characterizing the structures of the dielectric mixtures. Therefore, as in other spectroscopic techniques, a look-up table might be useful to classify/characterize structures of composite materials. This can be achieved by generating dielectric data for known structures by using ab initio calculations, as presented and emphasized in this study. The numerical technique presented here is not based on any a priori assumption methods

Optical properties of monolayer transition metal dichalcogenides probed by spectroscopic ellipsometry

KAUST Repository

Liu, Hsiang-Lin

2014-11-17

Spectroscopic ellipsometry was used to characterize the complex refractive index of chemical-vapor-deposited monolayer transition metal dichalcogenides (TMDs). The extraordinary large value of the refractive index in the visible frequency range is obtained. The absorption response shows a strong correlation between the magnitude of the exciton binding energy and band gap energy. Together with the observed giant spin-orbit splitting, these findings advance the fundamental understanding of their novel electronic structures and the development of monolayer TMDs-based optoelectronic and spintronic devices.

Optical properties of monolayer transition metal dichalcogenides probed by spectroscopic ellipsometry

KAUST Repository

Liu, Hsiang-Lin; Shen, Chih-Chiang; Su, Sheng-Han; Hsu, Chang-Lung; Li, Ming-Yang; Li, Lain-Jong

2014-01-01

Spectroscopic ellipsometry was used to characterize the complex refractive index of chemical-vapor-deposited monolayer transition metal dichalcogenides (TMDs). The extraordinary large value of the refractive index in the visible frequency range is obtained. The absorption response shows a strong correlation between the magnitude of the exciton binding energy and band gap energy. Together with the observed giant spin-orbit splitting, these findings advance the fundamental understanding of their novel electronic structures and the development of monolayer TMDs-based optoelectronic and spintronic devices.

Spectroscopic properties of nitrogen doped hydrogenated amorphous carbon films grown by radio frequency plasma-enhanced chemical vapor deposition

International Nuclear Information System (INIS)

Hayashi, Y.; Yu, G.; Rahman, M. M.; Krishna, K. M.; Soga, T.; Jimbo, T.; Umeno, M.

2001-01-01

Nitrogen doped hydrogenated amorphous carbon thin films have been deposited by rf plasma-enhanced chemical vapor deposition using CH 4 as the source of carbon and with different nitrogen flow rates (N 2 /CH 4 gas ratios between 0 and 3), at 300 K. The dependence modifications of the optical and the structural properties on nitrogen incorporation were investigated using different spectroscopic techniques, such as, Raman spectroscopy, Fourier transform infrared spectroscopy, x-ray photoelectron spectroscopy, ultraviolet-visible (UV-VIS) spectroscopy, electron spin resonance (ESR), photoluminescence (PL) and spectroscopic ellipsometry (SE). Raman spectroscopy and IR absorption reveal an increase in sp 2 -bonded carbon or a change in sp 2 domain size with increasing nitrogen flow rate. It is found that the configuration of nitrogen atoms incorporated into an amorphous carbon network gradually changes from nitrogen atoms surrounded by three (σ bonded) to two (π bonded) neighboring carbons with increasing nitrogen flow rate. Tauc optical gap is reduced from 2.6 to 2.0 eV, and the ESR spin density and the peak-to-peak linewidth increase sharply with increasing nitrogen flow rate. Excellent agreement has been found between the measured SE data and modeled spectra, in which an empirical dielectric function of amorphous materials and a linear void distribution along the thickness have been assumed. The influence of nitrogen on the electronic density of states is explained based on the optical properties measured by UV-VIS and PL including nitrogen lone pair band. [copyright] 2001 American Institute of Physics

Spectroscopic and structural investigation of undoped and Er{sup 3+} doped hafnium silicate layers

Energy Technology Data Exchange (ETDEWEB)

Khomenkova, L., E-mail: khomen@ukr.net [CIMAP CEA/CNRS/ENSICAEN/UCBN, 6 Blvd. Maréchal Juin, 14050 Caen Cedex 4 (France); V. Lashkaryov Institute of Semiconductor Physics at NASU, 41 Pr. Nauky, Kyiv 03028 (Ukraine); An, Y.-T. [CIMAP CEA/CNRS/ENSICAEN/UCBN, 6 Blvd. Maréchal Juin, 14050 Caen Cedex 4 (France); Khomenkov, D. [Taras Shevchenko National University of Kyiv, Faculty of Physics, 4 Pr. Hlushkov, Kyiv 03022 (Ukraine); Portier, X.; Labbé, C.; Gourbilleau, F. [CIMAP CEA/CNRS/ENSICAEN/UCBN, 6 Blvd. Maréchal Juin, 14050 Caen Cedex 4 (France)

2014-11-15

This paper demonstrates the functionality of radio-frequency magnetron sputtering for the fabrication of undoped and Er-doped Si-rich-HfO{sub 2} films with specific structural and spectroscopic properties. The effect of post-deposition treatment on film properties was investigated by means of Fourier-transform infrared spectroscopy, Raman scattering and photoluminescence methods, as well as Transmission Electron microscopy. It was observed that annealing treatment at 850–1000 °C causes phase separation process and the formation of HfO{sub 2}, SiO{sub 2} and pure Si phases. This process stimulates also an intense light emission in the 700–950-nm spectral range under broad band excitation. The phase separation mechanism as well as the nature of radiative transitions were discussed. Photoluminescence was ascribed to carrier recombination in silicon clusters and host defects. The appearance of silicon clusters was also confirmed by the comparison of luminescent properties of pure HfO{sub 2}, SiO{sub 2}, Si-rich-HfO{sub 2} and Si-rich-SiO{sub 2} films. Additional argument for Si clusters’ formation was obtained under investigation of Er-doped Si-rich HfO{sub 2} films. These latter demonstrated 1.54-µm Er{sup 3+} luminescence under non-resonant excitation originating from an energy transfer from Si clusters towards Er{sup 3+} ions.

Spectroscopic properties of tetravalent actinide ions in solids

International Nuclear Information System (INIS)

Krupa, J.C.

1987-01-01

Optical spectroscopy is a powerful tool to study the electronic structure of an optically active transition ion in the condensed phase media and consequently to study the interactions between the central ion and its environment. The main interactions that are essential for an understanding of the energy level distribution of an f N ion in solids is briefly examined and the deduced free-ion and crystal field parameters for Pa 4+ , U 4+ , Np 4+ are compared to those of the isoelectronic configuration lanthanide ions. At last, the actinide series offers an interesting situation since the 5f electrons in the metals are delocalized in the light actinides and then localized, that sould affect the nature of the chemical bonding in the two parts of the series. Is this trend reflected in the An 4+ spectroscopic parameters

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

Science.gov (United States)

Weck, Philippe F; Kim, Eunja; Wang, Yifeng; Kruichak, Jessica N; Mills, Melissa M; Matteo, Edward N; Pellenq, Roland J-M

2017-08-01

Molecular structures of kerogen control hydrocarbon production in unconventional reservoirs. Significant progress has been made in developing model representations of various kerogen structures. These models have been widely used for the prediction of gas adsorption and migration in shale matrix. However, using density functional perturbation theory (DFPT) calculations and vibrational spectroscopic measurements, we here show that a large gap may still remain between the existing model representations and actual kerogen structures, therefore calling for new model development. Using DFPT, we calculated Fourier transform infrared (FTIR) spectra for six most widely used kerogen structure models. The computed spectra were then systematically compared to the FTIR absorption spectra collected for kerogen samples isolated from Mancos, Woodford and Marcellus formations representing a wide range of kerogen origin and maturation conditions. Limited agreement between the model predictions and the measurements highlights that the existing kerogen models may still miss some key features in structural representation. A combination of DFPT calculations with spectroscopic measurements may provide a useful diagnostic tool for assessing the adequacy of a proposed structural model as well as for future model development. This approach may eventually help develop comprehensive infrared (IR)-fingerprints for tracing kerogen evolution.

Spectroscopic and electric dipole properties of Sr+Ar and SrAr systems including high excited states

Science.gov (United States)

Hamdi, Rafika; Abdessalem, Kawther; Dardouri, Riadh; Al-Ghamdi, Attieh A.; Oujia, Brahim; Gadéa, Florent Xavier

2018-01-01

The spectroscopic properties of the fundamental and several excited states of Sr+Ar and SrAr, Van der Waals systems are investigated by employing an ab initio method in a pseudo-potential approach. The potential energy curves and the spectroscopic parameters are displayed for the 1-10 2Σ+, 1-6 2Π and 1-3 2Δ electronic states of the Sr+Ar molecule and for the 1-6 1Σ+, 1-4 3Σ+, 1-3 1,3Π and 1-3 1,3Δ states of the neutral molecule SrAr. In addition, from these curves, the vibrational levels and their energy spacing are deduced for Σ+, Π and Δ symmetries. The spectra of the permanent and transition dipole moments are studied for the 1,3Σ+ states of SrAr, which are considered to be two-electron systems and 2Σ+ states of the single electron Sr+Ar ion. The spectroscopic parameters obtained for each molecular system are compared with previous theoretical and experimental works. A significant correlation revealed the accuracy of our results.

Chemical and structural properties of Pd nanoparticle-decorated graphene-Electron spectroscopic methods and QUASES

Czech Academy of Sciences Publication Activity Database

Lesiak, B.; Jiříček, Petr; Bieloshapka, Igor

2017-01-01

Roč. 404, May (2017), s. 300-309 ISSN 0169-4332 R&D Projects: GA MŠk LM2015088 Institutional support: RVO:68378271 Keywords : graphite (Gr) * graphene oxide (GO) * reduced graphene oxide (RGO) * Pd nanoparticles * XPS * QUASES * REELS * chemical and structural properties Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.387, year: 2016

A subspace approach to high-resolution spectroscopic imaging.

Science.gov (United States)

Lam, Fan; Liang, Zhi-Pei

2014-04-01

To accelerate spectroscopic imaging using sparse sampling of (k,t)-space and subspace (or low-rank) modeling to enable high-resolution metabolic imaging with good signal-to-noise ratio. The proposed method, called SPectroscopic Imaging by exploiting spatiospectral CorrElation, exploits a unique property known as partial separability of spectroscopic signals. This property indicates that high-dimensional spectroscopic signals reside in a very low-dimensional subspace and enables special data acquisition and image reconstruction strategies to be used to obtain high-resolution spatiospectral distributions with good signal-to-noise ratio. More specifically, a hybrid chemical shift imaging/echo-planar spectroscopic imaging pulse sequence is proposed for sparse sampling of (k,t)-space, and a low-rank model-based algorithm is proposed for subspace estimation and image reconstruction from sparse data with the capability to incorporate prior information and field inhomogeneity correction. The performance of the proposed method has been evaluated using both computer simulations and phantom studies, which produced very encouraging results. For two-dimensional spectroscopic imaging experiments on a metabolite phantom, a factor of 10 acceleration was achieved with a minimal loss in signal-to-noise ratio compared to the long chemical shift imaging experiments and with a significant gain in signal-to-noise ratio compared to the accelerated echo-planar spectroscopic imaging experiments. The proposed method, SPectroscopic Imaging by exploiting spatiospectral CorrElation, is able to significantly accelerate spectroscopic imaging experiments, making high-resolution metabolic imaging possible. Copyright © 2014 Wiley Periodicals, Inc.

Supergiant fast X-ray transients with Swift: Spectroscopic and temporal properties

Science.gov (United States)

Romano, P.; Mangano, V.; Ducci, L.; Esposito, P.; Farinelli, R.; Ceccobello, C.; Vercellone, S.; Burrows, D. N.; Kennea, J. A.; Krimm, H. A.; Gehrels, N.

2012-12-01

Supergiant fast X-ray transients (SFXTs) are a class of high-mass X-ray binaries with possible counterparts in the high energy gamma rays. The Swift SFXT Project1 has conducted a systematic investigation of the properties of SFTXs on timescales ranging from minutes to years and in several intensity states (from bright flares, to intermediate intensity states, and down to almost quiescence). We also performed broad-band spectroscopy of outbursts, and intensity-selected spectroscopy outside of outbursts. We demonstrated that while the brightest phase of the outburst only lasts a few hours, further activity is observed at lower fluxes for a remarkably longer time, up to weeks. Furthermore, we assessed the fraction of the time these sources spend in each phase, and their duty cycle of inactivity. We present the most recent results from our investigation. The spectroscopic and, most importantly, timing properties of SFXTs we have uncovered with Swift will serve as a guide in search for the high energy emission from these enigmatic objects.

Spectroscopic studies of the transplutonium elements

International Nuclear Information System (INIS)

Carnall, W.T.; Conway, J.G.

1983-01-01

The challenging opportunity to develop insights into both atomic structure and the effects of bonding in compounds makes the study of actinide spectroscopy a particularly fruitful and exciting area of scientific endeavor. It is also the interpretation of f-element spectra that has stimulated the development of the most sophisticated theoretical modeling attempted for any elements in the periodic table. The unique nature of the spectra and the wealth of fine detail revealed make possible sensitive tests of both physical models and the results of Hartree-Fock type ab initio calculations. This paper focuses on the unique character of heavy actinide spectroscopy. It discusses how it differs from that of the lighter member of the series and what are the special properties that are manifested. Following the introduction, the paper covers the following: (1) the role of systematic studies and the relationships of heavy-actinide spectroscopy to ongoing spectroscopic investigations of the lighter members of the series; (2) atomic (free-ion) spectra which covers the present status of spectroscopic studies with transplutonium elements, and future needs and directions in atomic spectroscopy; (3) the spectra of actinide compounds which covers the present status and future directions of spectroscopic studies with compounds of the transplutonium elements; and other spectroscopies. 1 figure, 2 tables

Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation.

Science.gov (United States)

Dutta, Achintya Kumar; Dar, Manzoor; Vaval, Nayana; Pal, Sourav

2014-02-27

We report a comparative single-reference and multireference coupled-cluster investigation on the structure, potential energy surface, and IR spectroscopic properties of the trans peroxo nitrate radical, one of the key intermediates in stratospheric NOX chemistry. The previous single-reference ab initio studies predicted an unbound structure for the trans peroxo nitrate radical. However, our Fock space multireference coupled-cluster calculation confirms a bound structure for the trans peroxo nitrate radical, in accordance with the experimental results reported earlier. Further, the analysis of the potential energy surface in FSMRCC method indicates a well-behaved minima, contrary to the shallow minima predicted by the single-reference coupled-cluster method. The harmonic force field analysis, of various possible isomers of peroxo nitrate also reveals that only the trans structure leads to the experimentally observed IR peak at 1840 cm(-1). The present study highlights the critical importance of nondynamic correlation in predicting the structure and properties of high-energy stratospheric NOx radicals.

Deformation properties of even-even Os, Pt, Hg nuclei and spectroscopic properties of odd Re, Os, Ir, Pt, Au, Hg nuclei from self-consistent calculations

CERN Document Server

Desthuilliers-Porquet, M G; Quentin, P; Sauvage-Letessier, J

1981-01-01

Static properties of even-even Os, Pt, Hg nuclei have been obtained from HF+BCS calculations. Single-particle wave functions which come from these self-consistent calculations have been used to calculate some spectroscopic properties of odd Re, Os, Ir, Pt, Au, and Hg nuclei, within the rotor-quasiparticle coupling model. The authors' calculations are able to give a good description of most of available experimental data. (12 refs).

Effect of Molecular Weight on the Thermal and Spectroscopic Properties of Poly(vinyl alcohol) Films

International Nuclear Information System (INIS)

Khafagy, R.M.; Abd El-Kader, K.M.; Badr, Y.A.

2009-01-01

Thin films of Poly(vinyl alcohol) (PVA) with molecular weights 5000, 17000,72000 and 125000 g/mol were prepared by casting technique.Samples were thermally and spectroscopically investigated using TGA, DSC, FTIR and FT-Raman spectroscopy, in order to show how the thermal stability and structure of PVA might be correlated with its molecular weight. Thermal analysis showed that samples degrade in two steps mechanism. The mechanism observed for degradation in an inert atmosphere was in accordance with the accepted mechanism of elimination followed by pyrolisation. PVA 5000MW and PVA 17000Mw showed almost similar thermal behavior due to their expected similar structure. PVA 72000Mw showed lower thermal stability since it is characterized with the presence of the unstable C-O-C ether linkages, which lead to the fast melting of this sample. PVA 125000Mw showed the highest thermal stability because crosslinking of the main chains takes place due to introducing additional PVA units, which substitute each over oxygen atom. ΔH values obtained from DSC showed good accordance with TGA and Drtg analysis. Moreover, FTIR and FT-Raman results agreed well with thermal analysis, and confirmed our supposed structural changes which might take place as the molecular weight of the sample changes: since the water uptake, presence of ether linkages, and double bonds formulation due to crosslinking, were confirmed with FTIR and FT-Raman spectral analysis. The crystallinity percentage of the samples was calculated from Raman spectra and results confirmed our spectroscopic explanations. The thermal and spectroscopic behavior of the samples was explained as a result of the competitive action of at least three factors due to increasing the molecular weight: (i) diminution of the existing physical network due to changes in hydrogen bonding; (ii) formation of a chemical network; and (iii) introduction of flexible moieties due to the specific chemical structure after crosslinking

Entropy, related thermodynamic properties, and structure of methylisocyanate

International Nuclear Information System (INIS)

Davis, Phil S.; Kilpatrick, John E.

2013-01-01

Highlights: ► The thermodynamic properties of methylisocyanate have been determined by isothermal calorimetry from 15 to 298.15 K. ► The third law entropy has been compared with the entropy calculated by statistical thermodynamics. ► The comparisons are consistent with selected proposed molecular structures and vibrational frequencies. -- Abstract: The entropy and related thermodynamic properties of methylisocyanate, CH 3 NCO, have been determined by isothermal calorimetry. The entropy in the ideal gas state at 298.15 K and 1 atmosphere is S m o = 284.3 ± 0.6 J/K · mol. Other thermodynamic properties determined include: the heat capacity from 15 to 300 K, the temperature of fusion (T fus = 178.461 ± 0.024 K), the enthalpy of fusion (ΔH fus = 7455.2 ± 14.0 J/mol), the enthalpy of vaporization at 298.15 K (ΔH vap = 28768 ± 54 J/mol), and the vapor pressure from fusion to 300 K. Using statistical thermodynamics, the entropy in this same state has been calculated for various assumed structures for methylisocyante which have been proposed based on several spectroscopic and ab initio results. Comparisons between the experimental and calculated entropy have led to the following conclusions concerning historical differences among problematic structural properties: (1) The CNC/CNO angles can have the paired values of 140/180° or 135/173° respectively. It is not possible to distinguish between the two by this thermodynamic analysis. (2) The methyl group functions as a free rotor or near free rotor against the NCO rigid frame. The barrier to internal rotation is less than 2100 J/mol. (3) The CNC vibrational bending frequency is consistent with the more recently observed assignments at 165 and 172 cm −1 with some degree of anharmonicity or with a pure harmonic at about 158 cm −1

Influence of Mo impurity on the spectroscopic and scintillation properties of PbWO4 crystals

International Nuclear Information System (INIS)

Boehm, M.; Hofstaetter, A.; Luh, M.; Meyer, B.K.; Scharmann, A.; Drobychev, G.Yu.; Grenoble-1 Univ., 74 - Annecy; Peigneux, J.P.

1997-12-01

The influence of molybdenum doping on the spectroscopic and scintillation properties of lead tungstate crystals has been investigated. From the results the slow scintillation component as well as the afterglow are found to be due to the Mo impurity. In addition the blue luminescence from excited (WO 4 ) 2- -complex seems to be increasingly suppressed as the doping concentration goes on. Possible mechanisms for the effects have been discussed. (author)

Fluoxetine and Norfluoxetine Revisited: New Insights into the Electrochemical and Spectroscopic Properties

Science.gov (United States)

Garrido, E. Manuela; Garrido, Jorge; Calheiros, Rita; Marques, M. Paula M.; Borges, Fernanda

2009-08-01

The extent to which humans and wildlife are exposed to the vast array of anthropogenic chemicals and their degradation products, along with related naturally occurring compounds, is nowadays an important issue. The study of the physical-chemical properties of the compounds and/or degradation products is an important subject because some of them are intrinsically related to its resistance to degradation and/or bioaccumulation. Accordingly, the study of the electrochemical behavior of the selective serotonin reuptake inhibitor fluoxetine and its main metabolite norfluoxetine was investigated. The identification of the oxidation processes was done via two fluoxetine analogues, 1-(benzyloxy)-4-(trifluoromethyl)benzene and N-methyl-3-phenylpropan-1-amine hydrochloride. The oxidative processes occurring in fluoxetine are pH-dependent and were ascribed to the chemical moieties present in the molecule: the secondary amine group and the substituted aromatic nucleus. To perform an unequivocal ascription, the structural preferences of the drug and metabolite were also determined, by Raman spectroscopy coupled to quantum mechanical calculations (at the DFT level). The analytical data obtained in this work will allow the development of a rapid and unequivocal spectroscopic procedure suitable for fluoxetine identification, as well as to distinguish between the drug and its main metabolite.

Modeling the transport properties of epitaxially grown thermoelectric oxide thin films using spectroscopic ellipsometry

KAUST Repository

Sarath Kumar, S. R.

2012-02-01

The influence of oxygen vacancies on the transport properties of epitaxial thermoelectric (Sr,La)TiO3 thin films is determined using electrical and spectroscopic ellipsometry (SE) measurements. Oxygen vacancy concentration was varied by ex-situ annealing in Ar and Ar/H2. All films exhibited degenerate semiconducting behavior, and electrical conductivity decreased (258–133 S cm−1) with increasing oxygen content. Similar decrease in the Seebeck coefficient is observed and attributed to a decrease in effective mass (7.8–3.2 me ), as determined by SE. Excellent agreement between transport properties deduced from SE and direct electrical measurements suggests that SE is an effective tool for studying oxide thin film thermoelectrics.

Modeling the transport properties of epitaxially grown thermoelectric oxide thin films using spectroscopic ellipsometry

KAUST Repository

Sarath Kumar, S. R.; Abutaha, Anas I.; Hedhili, Mohamed N.; Alshareef, Husam N.

2012-01-01

The influence of oxygen vacancies on the transport properties of epitaxial thermoelectric (Sr,La)TiO3 thin films is determined using electrical and spectroscopic ellipsometry (SE) measurements. Oxygen vacancy concentration was varied by ex-situ annealing in Ar and Ar/H2. All films exhibited degenerate semiconducting behavior, and electrical conductivity decreased (258–133 S cm−1) with increasing oxygen content. Similar decrease in the Seebeck coefficient is observed and attributed to a decrease in effective mass (7.8–3.2 me ), as determined by SE. Excellent agreement between transport properties deduced from SE and direct electrical measurements suggests that SE is an effective tool for studying oxide thin film thermoelectrics.

A New Star-shaped Carbazole Derivative with Polyhedral Oligomeric Silsesquioxane Core: Crystal Structure and Unique Photoluminescence Property.

Science.gov (United States)

Xu, Zixuan; Yu, Tianzhi; Zhao, Yuling; Zhang, Hui; Zhao, Guoyun; Li, Jianfeng; Chai, Lanqin

2016-01-01

A new inorganic–organic hybrid material based on polyhedral oligomeric silsesquioxane (POSS) capped with carbazolyl substituents, octakis[3-(carbazol-9-yl)propyldimethylsiloxy]-silsesquioxane (POSS-8Cz), was successfully synthesized and characterized. The X-ray crystal structure of POSS-8Cz were described. The photophysical properties of POSS-8Cz were investigated by using UV–vis,photoluminescence spectroscopic analysis. The hybrid material exhibits blue emission in the solution and the solid film.The morphology and thermal stablity properties were measured by X-ray diffraction (XRD) and TG-DTA analysis.

Conformational, IR spectroscopic and electronic properties of conium alkaloids and their adducts with C60 fullerene

Science.gov (United States)

Zabolotnyi, M. A.; Prylutskyy, Yu I.; Poluyan, N. A.; Evstigneev, M. P.; Dovbeshko, G. I.

2016-08-01

Conformational, IR spectroscopic and electronic properties of the components of Conium alkaloids (Conium maculatum) in aqueous environment were determined by model calculations and experiment. With the help of FT-IR spectroscopy the possibility of formation of an adduct between γ-coniceine alkaloid and C60 fullerene was demonstrated, which is important for further application of conium analogues in biomedical purposes.

Diffusive, Structural, Optical, and Electrical Properties of Defects in Semiconductors

CERN Multimedia

Wagner, F E

2002-01-01

Electronic properties of semiconductors are extremely sensitive to defects and impurities that have localized electronic states with energy levels in the band gap of the semiconductor. Spectroscopic techniques like photoluminescence (PL), deep level transient spectroscopy (DLTS), or Hall effect, that are able to detect and characterize band gap states do not reveal direct information about their microscopic origin. To overcome this chemical "blindness", the present approach is to use radioactive isotopes as a tracer. Moreover, the recoil energies involved in $\\beta$ and $\\gamma$-decays can be used to create intrinsic isolated point defects (interstitials, vacancies) in a controlled way. A microscopic insight into the structure and the thermodynamic properties of complexes formed by interacting defects can be gained by detecting the hyperfine interaction between the nuclear moments of radioactive dopants and the electromagnetic fields present at the site of the radioactive nucleus. The understanding and the co...

Studies on structural properties of clay magnesium ferrite nano composite

Energy Technology Data Exchange (ETDEWEB)

Kaur, Manpreet, E-mail: manpreetchem@pau.edu; Singh, Mandeep [Department of Chemistry, Punjab Agricultural University, Ludhiana-141004 (India); Jeet, Kiran, E-mail: kiranjeet@pau.edu; Kaur, Rajdeep [Electron Microscopy and Nanoscience Laboratory, Punjab Agricultural University, Ludhiana-141004 (India)

2015-08-28

Magnesium ferrite-bentonite clay composite was prepared by sol-gel combustion method employing citric acid as complexing agent and fuel. The effect of clay on the structural properties was studied with X-ray diffraction (XRD), Fourier transform infrared (FT-IR) Spectroscopy, Scanning electron microscopy (SEM), SEM- Energy dispersive Spectroscope (EDS) and BET surface area analyzer. Decrease in particle size and density was observed on addition of bentonite clay. The BET surface area of nano composite containing just 5 percent clay was 74.86 m{sup 2}/g. Whereas porosity increased from 40.5 per cent for the pure magnesium ferrite to 81.0 percent in the composite showing that nano-composite has potential application as an adsorbent.

Spectroscopic properties of a two-dimensional time-dependent Cepheid model. I. Description and validation of the model

Science.gov (United States)

Vasilyev, V.; Ludwig, H.-G.; Freytag, B.; Lemasle, B.; Marconi, M.

2017-10-01

Context. Standard spectroscopic analyses of Cepheid variables are based on hydrostatic one-dimensional model atmospheres, with convection treated using various formulations of mixing-length theory. Aims: This paper aims to carry out an investigation of the validity of the quasi-static approximation in the context of pulsating stars. We check the adequacy of a two-dimensional time-dependent model of a Cepheid-like variable with focus on its spectroscopic properties. Methods: With the radiation-hydrodynamics code CO5BOLD, we construct a two-dimensional time-dependent envelope model of a Cepheid with Teff = 5600 K, log g = 2.0, solar metallicity, and a 2.8-day pulsation period. Subsequently, we perform extensive spectral syntheses of a set of artificial iron lines in local thermodynamic equilibrium. The set of lines allows us to systematically study effects of line strength, ionization stage, and excitation potential. Results: We evaluate the microturbulent velocity, line asymmetry, projection factor, and Doppler shifts. The microturbulent velocity, averaged over all lines, depends on the pulsational phase and varies between 1.5 and 2.7 km s-1. The derived projection factor lies between 1.23 and 1.27, which agrees with observational results. The mean Doppler shift is non-zero and negative, -1 km s-1, after averaging over several full periods and lines. This residual line-of-sight velocity (related to the "K-term") is primarily caused by horizontal inhomogeneities, and consequently we interpret it as the familiar convective blueshift ubiquitously present in non-pulsating late-type stars. Limited statistics prevent firm conclusions on the line asymmetries. Conclusions: Our two-dimensional model provides a reasonably accurate representation of the spectroscopic properties of a short-period Cepheid-like variable star. Some properties are primarily controlled by convective inhomogeneities rather than by the Cepheid-defining pulsations. Extended multi-dimensional modelling

Novel polymeric potassium complex: Its synthesis, structural characterization, photoluminescence and electrochemical properties

Energy Technology Data Exchange (ETDEWEB)

Ceyhan, Goekhan [Chemistry Department, K.Maras Suetcue Imam University, 46100 K.Maras (Turkey); Tuemer, Mehmet, E-mail: mtumer@ksu.edu.tr [Chemistry Department, K.Maras Suetcue Imam University, 46100 K.Maras (Turkey); Koese, Muhammet; McKee, Vickie [Chemistry Department, Loughborough University, LE11 3TU Leicestershire (United Kingdom)

2012-03-15

In this paper, we obtained a novel poly(vanillinato potassium) complex (PVP) as a single crystal and characterized by analytical and spectroscopic methods. A single crystal of the PVP was obtained from the acetone solution. X-ray structural data show that crystals contain polymeric K{sup +} complex of vanillin. Each potassium ion in the polymeric structure is identical and seven-coordinate, bonded to two methoxy, two phenoxy and three aldehyde oxygen atoms from four vaniline molecules. Two aldehyde oxygen atoms are bridging between potassium ions. It crystallizes in the monoclinic system, space group P2{sub 1}/c, with lattice parameters a=9.6215(10) A, b=17.4139(19) A, c=9.6119(10) A, {beta}=100.457(2) Degree-Sign and Z=4. Thermal properties of the PVP were investigated by TGA, DTA and DSC methods. The electrochemical properties of the complex were studied in different solvents and at various scan rates. The luminescence properties of the complex in different solvents and at different pH values have been investigated. The results show that the complex exhibits more efficient luminescence property in CH{sub 3}CN and n-butanol. - Highlights: Black-Right-Pointing-Pointer Novel polymeric potassium complex was prepared and fully characterized. Black-Right-Pointing-Pointer X-ray crystal structure of complex was reported. Black-Right-Pointing-Pointer Electrochemical properties of compound were investigated. Black-Right-Pointing-Pointer Thermal and DSC measurements of complex were examined.

Important hydrodynamic and spectroscopic techniques in the field of chromatin structure

Energy Technology Data Exchange (ETDEWEB)

Olins, D. E.

1978-01-01

Combining hydrodynamic and spectroscopic techniques in the study of conformational states of ..nu../sub 1/ induced by a variety of perturbants has led us to a general coneption: the two structural domains of ..nu../sub 1/ (i.e., the DNA-rich outer shell and the ..cap alpha..-helix-rich apolar histone core) exhibit differential responsiveness. In general, the ..cap alpha..-helical regions are more resistant, than DNA conformation or ..nu../sub 1/ size and shape, to the perturbing effects of urea, decreased ionic strength and pH, trypsin treatment, or a variety of water-miscible organic solvents. There are a number of reasonable conceptual models to explain this differential responsiveness of the structural domains of ..nu../sub 1/.

How spectroscopic ellipsometry can aid graphene technology?

Energy Technology Data Exchange (ETDEWEB)

Losurdo, Maria, E-mail: maria.losurdo@cnr.it; Giangregorio, Maria M.; Bianco, Giuseppe V.; Capezzuto, Pio; Bruno, Giovanni

2014-11-28

We explore the effects of substrate, grain size, oxidation and cleaning on the optical properties of chemical vapor deposited polycrystalline monolayer graphene exploiting spectroscopic ellipsometry in the NIR-Vis–UV range. Both Drude–Lorentz oscillators' and point-by-point fit approaches are used to analyze the ellipsometric spectra. For monolayer graphene, since anisotropy cannot be resolved, an isotropic model is used. A prominent absorption peak at approximately 4.8 eV, which is a mixture of π–π* interband transitions at the M-point of the Brillouin zone and of the π-plasmonic excitation, is observed. We discuss the sensitivity of this peak to the structural and cleaning quality of graphene. The comparison with previous published dielectric function spectra of graphene is discussed giving a rationale for the observed differences. - Highlights: • Optical properties of graphene are determined by ellipsometry on copper and on glass. • Optical spectra reveal the cleaning quality of transferred graphene. • Sensitivity of absorption peak to graphene structural quality is proven. • Optical properties are proven to be sensitive to oxidation of graphene. • Electronic interaction with substrate affects graphene optical properties.

TRLIFS study of Eu(III) spectroscopic properties to obtain structural and thermodynamic informations on lanthanide-malonamide complexes in the Eu(III)/NaNO3/tetraethylmalonamide system

International Nuclear Information System (INIS)

Couston, L.; Charbonnel, M.C.; Flandin, J.L.; Rancier, F.; Moulin, C.

2004-01-01

Improvement of the nuclear fuel reprocessing involves separating the minor actinides (Am(III) and Cm(III)) from the fission products. In the French strategy, the first step consists in the separation of the trivalent actinides and lanthanides from high-level liquid waste, for which malonamides RR'NCO(CHR '' )CONRR' are promising ligands. These molecules have been optimized for reprocessing but still require basic chemical studies to describe the complexation mechanisms at a molecular scale. This paper discusses a thermodynamic and structural study of a Ln(III)-malonamide complex formed with the hydrosoluble tetraethylmalonamide ligand (TEMA = (C 2 H 5 ) 2 NCOCH 2 CON(C 2 H 5 ) 2 ) dissolved in a nitrate medium. Despite the simplified chemical system obtained with TEMA, its weak chemical affinity and its physical properties pushed the analytical techniques to their limits. The sensitivity of time-resolved laser-induced fluorescence spectroscopy (TRLIFS) combined with the major luminescent spectroscopic properties of Eu(III) (hypersensitive band and fluorescence lifetime) were successfully used to determine the equilibrium constant and hydration number in the Eu(III), TEMA, and NO 3 - system. Fluorescence lifetimes, connected with the first coordination sphere of the solvated metal, clearly show the inner-sphere location of nitrate in the Eu(NO 3 ) 2+ complex, the outer-sphere location of TEMA in the Eu(TEMA) 3+ complex, and the outer-sphere location of both ligands in the Eu(NO 3 )(TEMA) 2+ complex. (orig.)

Spectroscopic factors with coupled-cluster connecting ab initio nuclear structure to reactions

International Nuclear Information System (INIS)

Jensen, Oeyvind

2011-02-01

This thesis has two parts. Tools and theory are presented in the first part, and papers with specific applications to nuclear physics are collected in the second part. A synopsis of theoretical foundations and basic techniques for many body quantum physics is presented in the context of a computer implementation of Wick's theorem for the symbolic algebra system SymPy. A pedagogical introduction to the implemented Python module is presented, and non-trivial aspects of the implemented simplification algorithms are discussed. Computer aided manipulations of second quantization expressions relieves practitioners of laborious and error-prone hand calculations necessary for the derivation of programmable equations. Theoretical developments of the Coupled-Cluster method (CCM) at Singles- and-Doubles level (CCSD) for the calculation of spectroscopic factors (SF) and radial overlap functions are presented. Algebraic expressions are derived from novel diagram techniques. CCM is one of the most successful methods for accurate numerical quantum mechanical simulations of medium sized many-body systems studied within Chemistry and Nuclear Physics. The recently developed spherical formulation of CCM is presented and alternative coupling schemes of quantum mechanical angular momentum are discussed in the context of a computer implementation for Racah algebra with SymPy. A pedagogical introduction to this functionality is given and it is used to derive angular momentum coupled expressions for efficient calculation of the spectroscopic factor diagrams. The first research paper presents a calculation of spectroscopic factors with CCSD. Details of the calculation is presented and convergence properties, as well as the dependence on various model parameters are discussed. Interactions with different cut-offs are employed and the dependence of the SF on the interactions are studied. In the second paper we employ the angular momentum coupled SF expressions and the spherical formulation

Optical and spectroscopic properties of Eu-doped tellurite glasses and glass ceramics

International Nuclear Information System (INIS)

Stambouli, W.; Elhouichet, H.; Gelloz, B.; Férid, M.

2013-01-01

in the nanocrystals precipitated in the glass ceramics. -- Highlights: ► Structural, thermal and optical properties of Eu 3+ doped tellurite glass, vitoceramic and ceramic were investigated. ► Judd–Ofelt model is used to determine the spectroscopic parameters of Eu 3+ doped tellurite glass and ceramic. ► Large improvements of the emission cross-section, gain bandwidth and quantum efficiency of Eu were found after thermal annealing of the glass

Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n=2-24

Energy Technology Data Exchange (ETDEWEB)

Yoo, Soohaeng; Xantheas, Sotiris S.

2017-06-08

This chapter discusses the structures, energetics, and vibrational spectra of the first few (n$24) water clusters obtained from high-level electronic structure calculations. The results are discussed in the perspective of being used to parameterize/assess the accuracy of classical and quantum force fields for water. To this end, a general introduction with the classification of those force fields is presented. Several low-lying families of minima for the medium cluster sizes are considered. The transition from the “all surface” to the “fully coordinated” cluster structures occurring at nD17 and its spectroscopic signature is presented. The various families of minima for nD20 are discussed together with the low energy networks of the pentagonal dodecahedron (H2O)20 water cage. Finally, the low-energy networks of the tetrakaidecahedron (T-cage) (H2O)24 cluster are shown and their significance in the construction of periodic lattices of structure I (sI) of the hydrate lattices is discussed.

Substituent and solvent effects on spectroscopic properties of 2-amino-1,3-dicyano-5,6,7,8-tetrahydronaphthalene derivatives

International Nuclear Information System (INIS)

Józefowicz, M.; Bajorek, A.; Pietrzak, M.; Heldt, J.R.; Heldt, J.

2014-01-01

In this article, we report the photophysical properties of six, newly synthesized donor-substituted 2-amino-1,3-dicyano-5,6,7,8-tetrahydronaphthalene fluorophores. The steady-state and time-resolved spectroscopic experiments have been used to investigate the substituent and solvent effects on the locally excited (LE) and intramolecular charge transfer (ICT) emission. We demonstrate that the spectroscopic characteristics (fluorescence quantum yields, fluorescence decay times, radiative rate constants, and ground and excited state dipole moments) of the studied D–A dyes, as well as the reorganization energies characterizing the solute–solvent interactions and intramolecular torsion motions greatly depend on different substituents and microenvironment. On the basis of the experimental results and our previous quantum-chemical calculations, it was shown that two emitting charge transfer states: non-relaxed (ICT) NR and relaxed (ICT) R exist in six biphenyl derivatives dissolved in polar solvents (e.g., THF), whereas in non-polar medium (MCH) the existence of two emissive states have been attributed to non-relaxed and relaxed, locally excited state ((LE) NR , (LE) R ). - Highlights: • Spectroscopic properties greatly depend on different substituents and microenvironment. • Investigated dyes form a typically spectrally inhomogeneous system. • Two emitting charge transfer states (ICT) NR and (ICT) R exist in polar solvents. • In non-polar medium locally excited fluorescence is possible from (LE) NR and (LE) R states

Photoelectron spectroscopic study on electronic structure of butterfly-templated ZnO

Energy Technology Data Exchange (ETDEWEB)

Kamada, Masao; Sugiyama, Harue; Takahashi, Kazutoshi; Guo, Qixin [Synchrotron Light Application Center, Saga University, Honjo 1, Saga 840-8502 (Japan); Gu, Jiajun; Zhang, Wang; Fan, Tongxiang; Zhang, Di [State Key Laboratory of Metal Matrix Composites, Shanghai Jiaotong University, Shanghai 200030 (China)

2010-06-15

Biological systems have complicated hierarchical architecture involving nano-structures inside, and are expected as another candidate for new nano-templates. The present work reports the photoelectron spectroscopic study on electronic structure of the butterfly-templated ZnO that were successfully produced from butterfly wings. Ultraviolet Photoelectron Spectrum (UPS) of the butterfly-templated ZnO shows clearly the valence band and a Zn-3d peak, indicating that the butterfly-templated ZnO has the same electronic structure as bulk ZnO. However, the details show that the energy positions of the Zn-3d level and the valence-band structure are different between them. The present results indicate that the bonding interaction between Zn-4sp and O-2p orbitals is stronger in the butterfly-templated ZnO, probably due to the nano-structures inside. Important parameters such as band bending and electron affinity are also obtained. The larger band bending and the lower electron affinity are found in the butterfly-templated ZnO (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Spectroscopic Diagnosis of Excited-State Aromaticity: Capturing Electronic Structures and Conformations upon Aromaticity Reversal.

Science.gov (United States)

Oh, Juwon; Sung, Young Mo; Hong, Yongseok; Kim, Dongho

2018-03-06

Aromaticity, the special energetic stability derived from cyclic [4 n + 2]π-conjugated electronic structures, has been the topic of intense interest in chemistry because it plays a critical role in rationalizing molecular stability, reactivity, and physical/chemical properties. Recently, the pioneering work by Colin Baird on aromaticity reversal, postulating that aromatic (antiaromatic) character in the ground state reverses to antiaromatic (aromatic) character in the lowest excited triplet state, has attracted much scientific attention. The completely reversed aromaticity in the excited state provides direct insight into understanding the photophysical/chemical properties of photoactive materials. In turn, the application of aromatic molecules to photoactive materials has led to numerous studies revealing this aromaticity reversal. However, most studies of excited-state aromaticity have been based on the theoretical point of view. The experimental evaluation of aromaticity in the excited state is still challenging and strenuous because the assessment of (anti)aromaticity with conventional magnetic, energetic, and geometric indices is difficult in the excited state, which practically restricts the extension and application of the concept of excited-state aromaticity. Time-resolved optical spectroscopies can provide a new and alternative avenue to evaluate excited-state aromaticity experimentally while observing changes in the molecular features in the excited states. Time-resolved optical spectroscopies take advantage of ultrafast laser pulses to achieve high time resolution, making them suitable for monitoring ultrafast changes in the excited states of molecular systems. This can provide valuable information for understanding the aromaticity reversal. This Account presents recent breakthroughs in the experimental assessment of excited-state aromaticity and the verification of aromaticity reversal with time-resolved optical spectroscopic measurements. To

Laser spectroscopic and theoretical studies of the structures and encapsulation motifs of functional molecules

Energy Technology Data Exchange (ETDEWEB)

Ebata, Takayuki; Kusaka, Ryoji [Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-Hiroshima, 739-8526 (Japan); Xantheas, Sotiris S. [Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, P.O. Box 999, MS K1-83, Richland, WA 99352 (United States)

2015-01-22

Extensive laser spectroscopic and theoretical studies have been recently carried out with the aim to reveal the structure and dynamics of encapsulation complexes in the gas phase. The characteristics of the encapsulation complexes are governed by the fact that (i) most of the host molecules are flexible and (ii) the complexes form high dimensional structures by using weak non-covalent interactions. These characteristics result in the possibility of the coexistence of many conformers in close energetic proximity. The combination of supersonic jet/laser spectroscopy and high level quantum chemical calculations is essential in tackling these challenging problems. In this report we describe our recent studies on the structures and dynamics of the encapsulation complexes formed by calix[4]arene (C4A), dibenzo-18-crown-6-ether (DB18C6), and benzo-18-crown-6-ether (B18C6) 'hosts' interacting with N{sub 2}, acetylene, water, and ammonia 'guest' molecules. The gaseous host-guest complexes are generated under jet-cooled conditions. We apply various laser spectroscopic methods to obtain the conformer- and isomer-specified electronic and IR spectra. The experimental results are complemented with quantum chemical calculations ranging from density functional theory to high level first principles calculations at the MP2 and CCSD(T) levels of theory. We discuss the possible conformations of the bare host molecules, the structural changes they undergo upon complexation, and the key interactions that are responsible in stabilizing the specific complexes.

Mueller matrix spectroscopic ellipsometry study of chiral nanocrystalline cellulose films

Science.gov (United States)

Mendoza-Galván, Arturo; Muñoz-Pineda, Eloy; Ribeiro, Sidney J. L.; Santos, Moliria V.; Järrendahl, Kenneth; Arwin, Hans

2018-02-01

Chiral nanocrystalline cellulose (NCC) free-standing films were prepared through slow evaporation of aqueous suspensions of cellulose nanocrystals in a nematic chiral liquid crystal phase. Mueller matrix (MM) spectroscopic ellipsometry is used to study the polarization and depolarization properties of the chiral films. In the reflection mode, the MM is similar to the matrices reported for the cuticle of some beetles reflecting near circular left-handed polarized light in the visible range. The polarization properties of light transmitted at normal incidence for different polarization states of incident light are discussed. By using a differential decomposition of the MM, the structural circular birefringence and dichroism of a NCC chiral film are evaluated.

Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques

International Nuclear Information System (INIS)

Pan Zhigang; Xu Mingcan; Cheung, Eugene Y.; Platts, James A.; Harris, Kenneth D.M.; Constable, Edwin C.; Housecroft, Catherine E.

2006-01-01

Structural properties of 2,4,6-trimethoxybenzaldehyde, 2,4,6-trimethoxybenzyl alcohol and 2,4,6-trimethoxyacetophenone have been determined directly from powder X-ray diffraction data, using the direct-space Genetic Algorithm (GA) technique for structure solution followed by Rietveld refinement. Structural similarities and contrasts within this family of materials are elucidated. The work illustrates the value of utilizing information from other sources, including spectroscopic data and computational techniques, as a means of augmenting the structural knowledge established from the powder X-ray diffraction data

HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data

International Nuclear Information System (INIS)

Kochanov, R.V.; Gordon, I.E.; Rothman, L.S.; Wcisło, P.; Hill, C.; Wilzewski, J.S.

2016-01-01

The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface ( (www.hitran.org)) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4–50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage (www.hitran.org/hapi). - Highlights: • HAPI extends the HITRANonline portal and provides an access to the HITRAN data. • Free, flexible, and portable Python library for working with the spectroscopic data. • Incorporates functions for querying, filtering and processing the spectroscopic data. • Provides functionality for single-layer spectra simulation. • Can be used in the radiative transfer codes, spectroscopic data validation, etc.

Overview of ultraviolet and infrared spectroscopic properties of Yb3+ doped borate and oxy-borates compounds

International Nuclear Information System (INIS)

Sablayrolles, J.

2006-12-01

The trivalent ytterbium ion can give rise to two emissions with different spectroscopic properties: the first one, with a short lifetime, in the ultraviolet (charge transfer emission) is used in detectors such as scintillators, and the other one, with a long lifetime, in the infrared (4f-4f emission) for laser applications. The strong link between material structure and properties is illustrated through ytterbium luminescence study, in the ultraviolet and infrared, inserted in the borate Li 6 Y(BO 3 ) 3 and two oxy-borates: LiY 6 O 5 (BO 3 ) 3 and Y 17,33 B 8 O 38 . For the first time an ytterbium charge transfer emission in oxy-borates has been observed. The calculation of the single configurational coordinate diagram, as well as the thermal quenching, has been conducted under a fundamental approach on the ytterbium - oxygen bond. The study of the ytterbium infrared spectroscopy in these compounds has been realised and an energy level attribution is proposed in the particular case of the borate Li 6 Y(BO 3 ) 3 : Yb 3+ . An original approach is introduced with the study of the charge transfer states for the three compounds by looking at the infrared emission. The first laser performances in three operating modes (continuous wave, Q-switch and mode locking) of a Li 6 Y(BO 3 ) 3 : Yb 3+ crystal are reported. (author)

Synthesis, structural analysis, Hirshfeld surface, spectroscopic characterization and, in vitro, antioxidant activity of a novel organic cyclohexaphosphate

Science.gov (United States)

Fezai, Ramzi; Mezni, Ali; Rzaigui, Mohamed

2018-02-01

The new hybrid [4-Cl-2-(CH3)C6H3NH3]6P6O18·2H2O was synthesized under normal conditions of temperature and pressure. Single crystal X-ray diffraction study was used to identify its structure. It revealed that this organic cyclohexaphosphate crystallized in the P 1 bar triclinic space group with a = 10.41 (10) Å b = 10.94 (7) Å, c = 15.45 (10) Å, α = 77.37 (8), β = 89.75 (8)°, γ = 61.69 (7)°, V = 1501 (2) Å3 and Z = 1. In the crystal framework, the assembling of the three dimensional (3D) structure is formed by intermolecular hydrogen bonds and Van Der Waals interactions. A spectroscopic characterization was carried out to elucidate the structure (UV-Vis, FTIR, 31P MAS-NMR and fluorescent properties). The thermal stability was studied by TG-DTA diagrams under argon atmosphere. Furthermore, 3-D Hirshfeld surfaces in combination with 2-D fingerprint plots were carried out. This compound was also evaluated for its antioxidant activity; four tests were done, in vitro, 1,1-diphenyl-2-picrylhydrazyl (DPPH•), hydroxyl scavenging ability (OH•), ferric reducing power (FRP) and ferrous ion chelating (FIC) ability, using ascorbic acid as a control.

Hydrogen bonds in crystalline d-alanine: diffraction and spectroscopic evidence for differences between enantiomers

Directory of Open Access Journals (Sweden)

Ezequiel A. Belo

2018-01-01

Full Text Available Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of d-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of d-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of d-alanine compared with l-alanine.

Synthesis, spectroscopic, and molecular structure characterizations of some azo derivatives of 2-hydroxyacetophenone

Science.gov (United States)

Albayrak, Çiğdem; Gümrükçüoğlu, İsmail E.; Odabaşoğlu, Mustafa; İskeleli, Nazan Ocak; Ağar, Erbil

2009-08-01

Some novel azo compounds were prepared by the reaction of 2-hydroxyacetophenone with aniline and its substituted derivatives. The structures of synthesized azo compounds were determined by IR, UV-Vis, 1H NMR and 13C NMR spectroscopic techniques and the structures of some of these compounds were also determined by X-ray diffraction studies. Structural analysis using IR in solid state shows that the azo form is favoured in the azo compounds whereas UV-Vis analysis of the azo compounds in solution has shown that there is a azo and ionic form. The azo compounds in the basic solvents dimethylformamide (DMF) and dimethylsulfoxide (DMSO) are both azo and ionic form while these compounds in ethyl alcohol (EtOH) and chloroform (CHCl 3) are only azo form.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

Science.gov (United States)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-04-01

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

STRUCTURE AND SOME BIOLOGICAL PROPERTIES OF Fe(III COMPLEXES WITH NITROGEN-CONTAINING LIGANDS

Directory of Open Access Journals (Sweden)

Ion Bulhac

2016-06-01

Full Text Available Four coordination compounds of iron(III with ligands based on hydrazine and sulfadiazine: FeCl3·digsemi·2H2O (I (digsemi-semicarbazide diacetic acid dihydrazide, [Fe(HLSO4] (II (НL - sulfadiazine, [Fe(H2L1(H2O2](NO33·5H2O (III (H2L1-2,6-diacetylpyridine bis(nicotinoylhydrazone and [Fe(H2L2(H2O2](NO33•1.5H2O (IV (H2L2 - 2,6-diacetylpyridine bis(isonicotinoylhydrazone were synthesized. The spectroscopic and structural characterisation as well as their biological, properties are presented.

Electronic structure, Fermi surface topology and spectroscopic optical properties of LaBaCo{sub 2}O{sub 5.5} compound

Energy Technology Data Exchange (ETDEWEB)

Reshak, A.H. [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, Pilsen 306 14 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Al-Douri, Y. [Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000 (Algeria); Khan, Wilayat; Khan, Saleem Ayaz [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, Pilsen 306 14 (Czech Republic); Azam, Sikander, E-mail: sikander.physicst@gmail.com [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, Pilsen 306 14 (Czech Republic)

2014-08-01

We have investigated the electronic band structure, Fermi surface topology, chemical bonding and optical properties of LaBaCo{sub 2}O{sub 5.5} compound. The first-principle calculations based on density functional theory (DFT) by means of the full-potential linearized augmented plane-wave method were employed. The atomic positions of LaBaCo{sub 2}O{sub 5.5} compound were optimized by minimizing the forces acting on atoms. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel–Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn–Sham equations. Electronic structure and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. Optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechanism of the investigated compound. - Highlights: • DFT-FPLAPW method used for calculating the properties of LaBaCo{sub 2}O{sub 5.5} compound. • This study shows that nature of the compound is metallic. • Crystallographic plane which shows covalent character of O–Co bond. • The optical properties were also calculated and analyzed. • The Fermi surface of LaBaCo{sub 2}O{sub 5.5} is composed of five bands crossing along Γ–Z direction.

Uranium oxide nanocrystals by microwave-assisted thermal decomposition. Electronic and structural properties

Energy Technology Data Exchange (ETDEWEB)

Leduc, Jennifer; Mathur, Sanjay [Institute of Inorganic Chemistry, University of Cologne (Germany); Pacold, Joseph I.; Shuh, David K. [Chemical Sciences Division, The Glenn T. Seaborg Center, Lawrence Berkeley National Laboratory, Berkeley, CA (United States); Dong, Chung-Li [Department of Physics, Tamkang University, Tamsui, Taiwan (China)

2018-01-17

Uranium oxides have attracted much attention not only in the context of nuclear energy generation but also for their application as pristine catalysts or as supports for other (transition metal) oxides and (precious) metals. Their propensity to adopt high coordination numbers and manifest multiple oxidation states (from +II to +VI) makes them attractive candidates for catalyzed transformation reactions. Herein, we report a new synthesis route to phase-pure, crystalline UO{sub 2} nanoparticles via microwave-assisted decomposition of a molecular uranium(IV) precursor. The electronic structure and optical absorption properties of these nanocrystals were investigated using spectroscopic methods to evaluate their suitability for photo(electro)catalytic applications. (copyright 2018 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Uranium oxide nanocrystals by microwave-assisted thermal decomposition. Electronic and structural properties

International Nuclear Information System (INIS)

Leduc, Jennifer; Mathur, Sanjay; Pacold, Joseph I.; Shuh, David K.; Dong, Chung-Li

2018-01-01

Uranium oxides have attracted much attention not only in the context of nuclear energy generation but also for their application as pristine catalysts or as supports for other (transition metal) oxides and (precious) metals. Their propensity to adopt high coordination numbers and manifest multiple oxidation states (from +II to +VI) makes them attractive candidates for catalyzed transformation reactions. Herein, we report a new synthesis route to phase-pure, crystalline UO 2 nanoparticles via microwave-assisted decomposition of a molecular uranium(IV) precursor. The electronic structure and optical absorption properties of these nanocrystals were investigated using spectroscopic methods to evaluate their suitability for photo(electro)catalytic applications. (copyright 2018 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Iron phosphate glasses: Bulk properties and atomic scale structure

Energy Technology Data Exchange (ETDEWEB)

Joseph, Kitheri; Stennett, Martin C.; Hyatt, Neil C.; Asuvathraman, R.; Dube, Charu L.; Gandy, Amy S.; Govindan Kutty, K. V.; Jolley, Kenny; Vasudeva Rao, P. R.; Smith, Roger

2017-10-01

Bulk properties such as glass transition temperature, density and thermal expansion of iron phosphate glass compositions, with replacement of Cs by Ba, are investigated as a surrogate for the transmutation of 137Cs to 137Ba, relevant to the immobilisation of Cs in glass. These studies are required to establish the appropriate incorporation rate of 137Cs in iron phosphate glass. Density and glass transition temperature increases with the addition of BaO indicating the shrinkage and reticulation of the iron phosphate glass network. The average thermal expansion coefficient reduces from 19.8 × 10-6 K-1 to 13.4 × 10-6 K-1, when 25 wt. % of Cs2O was replaced by 25 wt. % of BaO in caesium loaded iron phosphate glass. In addition to the above bulk properties, the role of Ba as a network modifier in the structure of iron phosphate glass is examined using various spectroscopic techniques. The FeII content and average coordination number of iron in the glass network was estimated using Mössbauer spectroscopy. The FeII content in the un-doped iron phosphate glass and barium doped iron phosphate glasses was 20, 21 and 22 ± 1% respectively and the average Fe coordination varied from 5.3 ± 0.2 to 5.7 ± 0.2 with increasing Ba content. The atomic scale structure was further probed by Fe K-edge X-ray absorption spectroscopy. The average coordination number provided by extended X-ray absorption fine structure spectroscopy and X-ray absorption near edge structure was in good agreement with that given by the Mössbauer data.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

Science.gov (United States)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

Structural characteristics and physical properties of diortho(pyro)silicate crystals of lanthanides yttrium and scandium grown by the Czochralski technique

Energy Technology Data Exchange (ETDEWEB)

Anan' eva, G.V.; Karapetyan, V.E.; Korovkin, A.M.; Merkulyaeva, T.I.; Peschanskaya, I.A.; Savinova, I.P.; Feofilov, P.P. (Gosudarstvennyj Opticheskij Inst., Leningrad (USSR))

1982-03-01

Optically uniform monocrystals of diortho (pyro) silicates of lanthanides, yttrium, and scandium were grown by the Czochralski technique. Four structural types of Ln/sub 2/(Si/sub 2/O/sub 7/) crystals were determined by the roentgenographic method. The presence of structural subgroups was also supported by the method of spectroscopic probes. Structural parameters were determined and data on certain physical properties (fusion temperature, density, refractive indices, transparency) of investigated crystals were presented. The generation of induced emission at lambda=1.057 ..mu..m was obtained in La/sub 2/(Si/sub 2/O/sub 7/)-Nd/sup 3 +/ crystal.

Pharmaceutical properties of two ethenzamide-gentisic acid cocrystal polymorphs: Drug release profiles, spectroscopic studies and theoretical calculations.

Science.gov (United States)

Sokal, Agnieszka; Pindelska, Edyta; Szeleszczuk, Lukasz; Kolodziejski, Waclaw

2017-04-30

The aim of this study was to evaluate the stability and solubility of the polymorphic forms of the ethenzamide (ET) - gentisic acid (GA) cocrystals during standard technological processes leading to tablet formation, such as compression and excipient addition. In this work two polymorphic forms of pharmaceutical cocrystals (ETGA) were characterized by 13 C and 15 N solid-state nuclear magnetic resonance and Fourier transformed infrared spectroscopy. Spectroscopic studies were supported by gauge including projector augmented wave (GIPAW) calculations of chemical shielding constants.Polymorphs of cocrystals were easily identified and characterized on the basis of solid-state spectroscopic studies. ETGA cocrystals behaviour during direct compressionand tabletting with excipient addition were tested. In order to choose the best tablet composition with suitable properties for the pharmaceutical industry dissolution profile studies of tablets containing polymorphic forms of cocrystals with selected excipients were carried out. Copyright © 2017. Published by Elsevier B.V.

Composition, structure and properties of POPC–triolein mixtures. Evidence of triglyceride domains in phospholipid bilayers

DEFF Research Database (Denmark)

Duelund, Lars; Jensen, Grethe Vestergaard; Hannibal-Bach, Hans Kristian

2013-01-01

We have in this study investigated the composition, structure and spectroscopical properties of multilamellar vesicles composed of a phospholipid, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), and up to 10mol% of triolein (TO), a triglyceride. We found in agreement with previous results...... as vesicular structures containing entrapped water. Bilayer structure of the membranes was supported by small angle X-ray scattering that showed the membranes to form a lamellar phase. Fluorescence spectroscopy with the polarity sensitive dye Nile red revealed, that the LF samples with more than 5mol......% TO contained pure TO domains. These observations are consistent with an earlier MD simulation study by us and our co-workers suggesting triglycerides to be located in lens shaped, blister-like domains between the two lipid bilayer leaflets (Khandelia et al. (2010) [26])....

Mössbauer spectroscopic study of cobalt hexacyanoferrate nanoparticles: Effect of hydrogenation

Science.gov (United States)

Kumar, Asheesh; Kanagare, A. B.; Meena, Sher Singh; Banerjee, S.; Kumar, P.; Sudarsan, V.

2018-04-01

This paper reports Mössbauer study of cobalt hexacyanoferrate (CoHCF) before and after hydrogenation. The CoHCF was synthesised by chemical precipitation method. The sample was characterized by using various techniques (XRD, TG, EDX and FTIR). The CoHCF paricles show fcc structure. The hydrogen storage property was measured at different temperature. The COHCF shows maximum 0.93 wt% hydrogen storage capacity at 223K. 57Fe Mössbauer spectroscopic study shows the effect of hydrogenation on the electronic structure in terms of electronic charge distribution and volume expansion. Isomer shift and quadrupole splitting values were found to be increased after hydrogenation.

Hydrothermal synthesis, structural elucidation, spectroscopic studies, thermal behavior and luminescence properties of a new 3-d compound: FeAlF2(C10H8N2)(HPO4)2(H2O)

Science.gov (United States)

Bouzidia, Nabaa; Salah, Najet; Hamdi, Besma; Ben Salah, Abdelhamid

2017-04-01

The study of metal phosphate has been a proactive field of research thanks to its applied and scientific importance, especially in terms of the development of optical devices such as solid state lasers as well as optical fibers. The present paper seeks to investigate the synthesis, crystal structure, elemental analysis and properties of FeAlF2(C10H8N2)(HPO4)2(H2O) compound investigated by spectroscopic studies (FT-IR and FT-Raman), thermal behavior and luminescence. The Hirshfeld surface analysis and 2-D fingerprint plot have been performed to explore the behavior of these weak interactions and crystal cohesion. This investigation shows that the molecules are connected by hydrogen bonds of the type Osbnd H⋯O and Osbnd H⋯F. In addition, the 2,2'‒bipyridine ligand plays a significant role in the construction of 3-D supramolecular framework via π‒π stacking. FT‒IR and FT‒Raman spectra were used so as to ease the responsibilities of the vibration modes of the title compound. The thermal analysis (TGA) study shows a mass loss evolution as a temperature function. Finally, the optical properties were evaluated by photoluminescence spectroscopy.

DNA Structures on Silicon and Diamond

NARCIS (Netherlands)

Pop, Simona D.; Hinrichs, Karsten; Wenmackers, Sylvia; Cobet, Christoph; Esser, Norbert; Zahn, Dietrich R.T.; Hinrichs, Karsten; Eichhorn, Klaus-Jochen

2014-01-01

In the design of DNA-based hybrid devices, it is essential to have knowledge of the structural, electronic and optical properties of these biomolecular films. Spectroscopic ellipsometry is a powerful technique to probe and asses these properties. In this chapter, we review its application to

Growth and spectroscopic properties of Tm3+:NaBi(MoO4)2 single crystal

Science.gov (United States)

Gusakova, N. V.; Mudryi, A. V.; Demesh, M. P.; Yasukevich, A. S.; Pavlyuk, A. A.; Kornienko, A. A.; Dunina, E. B.; Khodasevich, I. A.; Orlovich, V. A.; Kuleshov, N. V.

2018-06-01

In this work we report the spectroscopic properties of Tm3+:NaBi(MoO4)2 crystals with the dopant concentrations of 0.7 at.% and 3 at.%. The energy levels of the Tm3+ in the NaBi(MoO4)2 host were determined from polarized optical absorption and photoluminescence spectra measured at 77.4 K. Radiative properties of the crystals were calculated in context of Judd-Ofelt theory. Raman spectra of the crystal were studied. The concentration dependences of emission decay times of 3H4 and 3F4 levels were analyzed. The potential of the crystal for building tunable and ultrafast pulse lasers is shown on the base of cross sections and gain coefficient in the range of 1.9 μm.

Ion assisted deposition of refractory oxide thin film coatings for improved optical and structural properties

International Nuclear Information System (INIS)

Sahoo, N.K.; Thakur, S.; Bhattacharyya, D.; Das, N.C.

1999-03-01

Ion assisted deposition technique (IAD) has emerged as a powerful tool to control the optical and structural properties of thin film coatings. Keeping in view the complexity of the interaction of ions with the films being deposited, sophisticated ion sources have been developed that cater to the need of modern optical coatings with stringent spectral and environmental specifications. In the present work, the results of ion assisted deposition (IAD) of two commonly used refractory oxides, namely TiO 2 and ZrO 2 , using cold cathode ion source (CC-102R) are presented. Through successive feedback and calibration techniques, various ion beams as well as deposition parameters have been optimized to achieve the best optical and structural film properties in the prevalent deposition geometry of the coating system. It has been possible to eliminate the unwanted optical and structural inhomogeneities from these films using and optimized set of process parameters. Interference modulated spectrophotometric and phase modulated ellipsometric techniques have been very successfully utilized to analyze the optical and structural parameters of the films. Several precision multilayer coatings have been developed and are being used for laser and spectroscopic applications. (author)

Structure-function relationship of viral coat proteins : a site-directed spectroscopic study of M13 coat protein

NARCIS (Netherlands)

Stopar, D.

1997-01-01

This thesis describes the results of a spectroscopic study of the major coat protein of bacteriophage M13. During the infection process this protein is incorporated into the cytoplasmic membrane of Escherichia coli host cells. To specifically monitor the local structural changes

Cadmium (II) macrocyclic Schiff-base complexes containing piperazine moiety: Synthesis, spectroscopic, X-ray structure, theoretical and antibacterial studies

Science.gov (United States)

Keypour, Hassan; Mahmoudabadi, Masoumeh; Shooshtari, Amir; Bayat, Mehdi; Mohsenzadeh, Fariba; Gable, Robert William

2018-03-01

The new Cd(II) macrocyclic Schiff-base complexes were prepared via the metal templated [1 + 1] cyclocondensation of 2,2'-(piperazine-1,4-diylbis (methylene))dianiline (A) and 2,6-pyridinedicarbaldehyde or 2,6-diacetylpyridine. The products were characterized by elemental analysis, mass spectrometry and spectroscopic methods such as: FT-IR, 1H and 13C-NMR, the crystal structure of [CdL1(ClO4)2](CH3CN) (1) complex was also obtained by single-crystal X-ray crystallography. The complexes were tested for in vitro antibacterial properties against some bacteria. The complexes had antibacterial properties and in some cases were active even more than standards. The geometries of the [CdLn (ClO4)2], (n = 1,2) complexes have been optimized at the BP86/def2-SVP level of theory. Also the nature of Cd←Ln (n = 1, 2) bonds in [CdLn (ClO4)2], (n = 1,2) complexes are studied with the help of NBO and Energy decomposition analysis (EDA). Results showed that the nature of metal-ligand bond in the complexes is slightly more electrostatic with a contribution of about 52% in total interaction energy.

Spectroscopic properties of Er{sup 3+}-doped antimony oxide glass

Energy Technology Data Exchange (ETDEWEB)

Ouannes, K.; Soltani, M.T. [Laboratoire de Physique Photonique et Nanomatériaux Multifonctionnels, Université de Biskra, BP 145 RP, 07000 Biskra (Algeria); Poulain, M. [UMR 6226 – Verres et Céramiques – Campus de Beaulieu, Université' de Rennes 1, 35042 Rennes (France); Boulon, G.; Alombert-Goget, G.; Guyot, Y.; Pillonnet, A. [Institut Lumière Matière, UMR 5306 Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne (France); Lebbou, K., E-mail: kheireddine.lebbou@univ-lyon1.fr [Institut Lumière Matière, UMR 5306 Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne (France)

2014-08-01

Highlight: • As a function of Er concentration, glasses corresponding to the 60Sb{sub 2}O{sub 3}–20WO{sub 3}–(19 − x) Na{sub 2}O–1Bi{sub 2}O{sub 3}, xEr{sub 2}O{sub 3} formula were prepared. The quantum efficiency shows that this glass could be promised for laser devices. - Abstract: Spectroscopic properties of Er{sup 3+} ions have been studied in the 60Sb{sub 2}O{sub 3}–20WO{sub 3}–19Na{sub 2}O–1Bi{sub 2}O{sub 3} (SWNB) glasses doped with 0.25 and 0.50 mol% Er{sub 2}O{sub 3} respectively. The Judd–Ofelt parameters measured from the absorption spectra have been used to calculate the radiative life-time (τ{sub r}) and the stimulated emission cross section. The low phonon energy, a reduced quenching effect and a high quantum efficiency of 90% for the 1.53 μm expected laser emission into pumping at 980 nm are in favor of promising material laser application.

Infrared Spectroscopic Study For Structural Investigation Of Lithium Lead Silicate Glasses

International Nuclear Information System (INIS)

Ahlawat, Navneet; Aghamkar, Praveen; Ahlawat, Neetu; Agarwal, Ashish; Monica

2011-01-01

Lithium lead silicate glasses with composition 30Li 2 O·(70-x)PbO·xSiO 2 (where, x = 10, 20, 30, 40, 50 mol %)(LPS glasses) were prepared by normal melt quench technique at 1373 K for half an hour in air to understand their structure. Compositional dependence of density, molar volume and glass transition temperature of these glasses indicates more compactness of the glass structure with increasing SiO 2 content. Fourier transform infrared (FTIR) spectroscopic data obtained for these glasses was used to investigate the changes induced in the local structure of samples as the ratio between PbO and SiO 2 content changes from 6.0 to 0.4. The observed absorption band around 450-510 cm -1 in IR spectra of these glasses indicates the presence of network forming PbO 4 tetrahedral units in glass structure. The increase in intensity with increasing SiO 2 content (upto x = 30 mol %) suggests superposition of Pb-O and Si-O bond vibrations in absorption band around 450-510 cm -1 . The values of optical basicity in these glasses were found to be dependent directly on PbO/SiO 2 ratio.

Nonplanar property study of antifungal agent tolnaftate-spectroscopic approach

Science.gov (United States)

Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

2011-09-01

Vibrational analysis of the thionocarbamate fungicide tolnaftate which is antidermatophytic, antitrichophytic and antimycotic agent, primarily inhibits the ergosterol biosynthesis in the fungus, was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features, harmonic vibrational wavenumbers and torsional potential energy surface (PES) scan studies have been computed using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bonding orbital (NBO) analysis and optimized molecular structure show the clear evidence for electronic interaction of thionocarbamate group with aromatic ring. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Vibrational analysis reveals that the simultaneous IR and Raman activation of the C-C stretching mode in the phenyl and naphthalene ring provide evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity as a fungicide.

Accurate predictions of spectroscopic and molecular properties of 27 Λ-S and 73 Ω states of AsS radical

Science.gov (United States)

Shi, Deheng; Song, Ziyue; Niu, Xianghong; Sun, Jinfeng; Zhu, Zunlue

2016-01-01

The PECs are calculated for the 27 Λ-S states and their corresponding 73 Ω states of AsS radical. Of these Λ-S states, only the 22Δ and 54Π states are replulsive. The 12Σ+, 22Σ+, 42Π, 34Δ, 34Σ+, and 44Π states possess double wells. The 32Σ+ state possesses three wells. The A2Π, 32Π, 12Φ, 24Π, 34Π, 24Δ, 34Δ, 16Σ+, and 16Π states are inverted with the SO coupling effect included. The 14Σ+, 24Σ+, 24Σ-, 24Δ, 14Φ, 16Σ+, and 16Π states, the second wells of 12Σ+, 34Σ+, 42Π, 44Π, and 34Δ states, and the third well of 32Σ+ state are very weakly-bound states. The PECs are extrapolated to the CBS limit. The effect of SO coupling on the PECs is discussed. The spectroscopic parameters are evaluated, and compared with available measurements and other theoretical ones. The vibrational properties of several weakly-bound states are determined. The spectroscopic properties reported here can be expected to be reliably predicted ones.

The redox properties of the natural iron-bearing clay mineral ferruginous smectite SWA-1: a combined electrochemical and spectroscopic study

International Nuclear Information System (INIS)

Gorski, Christopher A.; Voegelin, Andreas; Sander, Michael; Hofstetter, Thomas B.

2012-01-01

. Our results indicate that the reduction and oxidation of SWa-1 is complex and partly irreversible, implying that classically used thermodynamic relationships (i.e., the Nernst equation and Gibbs free energy) cannot be used to describe SWa-1 redox reactions. SWa-1 is redox active over a much wider potential range (approx. 1.0 V) than would be expected for a single electron transferring species (i.e., Fe 2+ /Fe 3+ ) in Nernstian system, which is attributed to redox interdependence between octahedral Fe sites. SWa-1 reduction and oxidation is also shown to be inherently thermodynamically irreversible based on oxidation and reduction paths following different Fe 2+ /Fe 3+ versus applied potential (E H ) curves depending on the initial redox state of the SWa-1. By modeling the Fe 2+ /Fe 3+ versus applied potential curves, we were able to fit apparent standard reduction potential values for native and dithionite-reduced SWa-1 that can be used in future studies. Current work is underway to determine the effect of pH on the redox properties of Fe-bearing clay minerals. Spectroscopic observations indicate that the reduction and subsequent re-oxidation of all the clay minerals studied was chemically irreversible, as indicated by the native and re-oxidized samples exhibiting differences in Moessbauer and XAS spectra. Further characterization of the Moessbauer spectra suggest that certain spectral features are indicative of the reduction potential (Eh) at which structural Fe 3+ reduction occurs. Our results point out that the complex redox behavior of Fe-bearing clay minerals must be taken into account to understand and predict the fate of radionuclides in matrices containing Fe-bearing clay minerals. The spectroscopic and electrochemical characterization of Fe-bearing clay minerals in this study also provides a means to account for these factors in future studies. Finally, we show that mediated electrochemistry offers new avenues to assess the redox properties of other redox

Perturbed Angular Correlation (PAC)/NMR spectroscopic properties and dynamics of compounds containing metal ions

DEFF Research Database (Denmark)

Arcisauskaité, Vaida

have been used to elucidate Hg coordination in proteins. Computational chemistry calculations have a potential to contribute to the interpretation of this spectroscopic data, as calculated diagonalised electric field gradient (EFG) tensor components (jVzzj jVyyj jVxxj) and NMR shielding constants...... steps towards understanding how Zn(II) reaches its target position in biological systems in vivo and in vitro experiments in aqueous solution, is the detailed investigation of water exchange reactions for Zn(II)(aq). A very advanced (albeit not complete) picture of structure and dynamics of solvated Zn...

Thermal, spectroscopic, and ab initio structural characterization of carprofen polymorphs.

Science.gov (United States)

Bruni, Giovanna; Gozzo, Fabia; Capsoni, Doretta; Bini, Marcella; Macchi, Piero; Simoncic, Petra; Berbenni, Vittorio; Milanese, Chiara; Girella, Alessandro; Ferrari, Stefania; Marini, Amedeo

2011-06-01

Commercial and recrystallized polycrystalline samples of carprofen, a nonsteroidal anti-inflammatory drug, were studied by thermal, spectroscopic, and structural techniques. Our investigations demonstrated that recrystallized sample, stable at room temperature (RT), is a single polymorphic form of carprofen (polymorph I) that undergoes an isostructural polymorphic transformation by heating (polymorph II). Polymorph II remains then metastable at ambient conditions. Commercial sample is instead a mixture of polymorphs I and II. The thermodynamic relationships between the two polymorphs were determined through the construction of an energy/temperature diagram. The ab initio structural determination performed on synchrotron X-Ray powder diffraction patterns recorded at RT on both polymorphs allowed us to elucidate, for the first time, their crystal structure. Both crystallize in the monoclinic space group type P2(1) /c, and the unit cell similarity index and the volumetric isostructurality index indicate that the temperature-induced polymorphic transformation I → II is isostructural. Polymorphs I and II are conformational polymorphs, sharing a very similar hydrogen bond network, but with different conformation of the propanoic skeleton, which produces two different packing. The small conformational change agrees with the low value of transition enthalpy obtained by differential scanning calorimetry measurements and the small internal energy computed with density functional methods. Copyright © 2011 Wiley-Liss, Inc.

Effect of high pressure homogenization on the structure and the interfacial and emulsifying properties of β-lactoglobulin.

Science.gov (United States)

Ali, Ali; Le Potier, Isabelle; Huang, Nicolas; Rosilio, Véronique; Cheron, Monique; Faivre, Vincent; Turbica, Isabelle; Agnely, Florence; Mekhloufi, Ghozlene

2018-02-15

The effect of high pressure homogenization (HPH) on the structure of β-lactoglobulin (β-lg) was studied by combining spectroscopic, chromatographic, and electrophoretic methods. The consequences of the resulting structure modifications on oil/water (O/W) interfacial properties were also assessed. Moderated HPH treatment (100 MPa/4 cycles) showed no significant modification of protein structure and interfacial properties. However, a harsher HPH treatment (300 MPa/5 cycles) induced structural transformation, mainly from β-sheets to random coils, wide loss in lipocalin core, and protein aggregation via intermolecular disulfide bridges. HPH-modified β-lg displayed higher surface hydrophobicity leading to a faster adsorption rate at the interface and an earlier formation of an elastic interfacial film at C β-lg  = 0.1 wt%. However, no modification of the interfacial properties was observed at C β-lg  = 1 wt%. At this protein concentration, the prior denaturation of β-lg by HPH did not modify the droplet size of nanoemulsions prepared with these β-lg solutions as the aqueous phases. A slightly increased creaming rate was however observed. The effects of HPH and heat denaturations appeared qualitatively similar, but with differences in their extent. Copyright © 2017 Elsevier B.V. All rights reserved.

Preparation and spectroscopic properties of Yb-doped and Yb-Al-codoped high silica glasses

International Nuclear Information System (INIS)

Qiao Yanbo; Wen Lei; Wu Botao; Ren Jinjun; Chen Danping; Qiu Jianrong

2008-01-01

Yb-doped and Yb-Al-codoped high silica glasses have been prepared by sintering nanoporous glasses. The absorption, fluorescent spectra and fluorescent lifetimes have been measured and the emission cross-section and minimum pump intensities were calculated. Codoping aluminum ions enhanced the fluorescence intensity of Yb-doped high silica glass obviously. The emission cross-sections of Yb-doped and Yb-Al-codoped high silica glasses were 0.65 and 0.82 pm 2 , respectively. The results show that Yb-Al-codoped high silica glass has better spectroscopic properties for a laser material. The study of high silica glass doped with ytterbium is helpful for its application in Yb laser systems, especially for high-power and high-repetition lasers

Spectroscopic Properties of Erbium Ions Doped in Bismuth Boro-Silicate Glasses

Science.gov (United States)

Bhardwaj, Sunil; Shukla, Rajni; Sanghi, Sujata; Agarwal, Ashish; Pal, Inder

Glasses with composition 20B2O3.(79.5-x)Bi2O3.xSiO2 (10 ≤ x ≤ 40) containing 0.5mol% of Er3+ ions were prepared by melt-quench technique. Optical absorption and fluorescence spectra were recorded at room temperature for all glass samples. Based on the Judd-Offelt theory, spectroscopic properties of Er3+ ions are discussed by changing the host glass compositions. The intensity parameters Ω2, Ω4, and Ω6 are determined by applying least square analysis method. The variation of Ω2 and Ω6 with Bi2O3 content has been attributed to changes in the asymmetry of the ligand field at the rare earth ion site and to the changes in the rare earth oxygen (RE-O) covalency. The variation of Ω4 with Bi2O3 content has been attributed to rigidity of the samples. Using these intensity parameters various radiative properties like spontaneous emission probability, branching ratio, radiative life time and stimulated emission cross-section of various emission lines have been evaluated. An intense green luminescence bands with maximum around 516 nm and 536 nm are assigned to the 2H11/2→ 4I15/2 and 4S3/2→ 4I15/2 transitions respectively has been obtained.

Synthesis, structure and some properties of a manganese(II) benzoate containing diimine

Science.gov (United States)

Paul, Pranajit; Roy, Subhadip; Sarkar, Sanjoy; Chowdhury, Shubhamoy; Purkayastha, R. N. Dutta; Raghavaiah, Pallepogu; McArdle, Patrick; Deb, Lokesh; Devi, Sarangthem Indira

2015-12-01

A new monomeric manganese(II) benzoate complex containing nitrogen donor 2,2‧-bipyridine, [Mn(OBz)2(bipy)(H2O)] (OBz = benzoate, bipy = 2,2‧-bipyridine) has been synthesized from aqueous methanol medium and characterized by analytical, spectroscopic and single crystal X-ray diffraction studies. The compound exhibits moderate to appreciable antimicrobial activity. The complex crystallizes in space group P21/n. Mn(II) atom is ligated by two N atoms of bipyridine, three O atoms from a monodentate and a bidentate benzoate ligand and a water molecule forming distorted octahedral structure. The coordinated water molecule forms intramolecular hydrogen bonds and links the monomer molecules into hydrogen bonded dimer. The hydrogen bonded dimers are involved in intermolecular C-H···O and π-π stacking interactions. Density functional theory (DFT) computation was carried out to compute the frequencies of relevant vibrational modes and electronic properties, the results are in compliance with the experimentally obtained structural and spectral data.

Monodentate Schiff base ligands: their structural characterization, photoluminescence, anticancer, electrochemical and sensor properties.

Science.gov (United States)

Köse, Muhammet; Ceyhan, Gökhan; Tümer, Mehmet; Demirtaş, Ibrahim; Gönül, İlyas; McKee, Vickie

2015-02-25

Two Schiff base compounds, N,N'-bis(2-methoxy phenylidene)-1,5-diamino naphthalene (L(1)) and N,N'-bis(3,4,5-trimethoxy phenylidene)-1,5-diamino naphthalene (L(2)) were synthesized and characterized by the analytical and spectroscopic methods. The electrochemical and photoluminescence properties of the Schiff bases were investigated in the different conditions. The compounds L(1) and L(2) show the reversible redox processes at some potentials. The sensor properties of the Schiff bases were examined and color changes were observed upon addition of the metal cations, such as Hg(II), Cu(II), Co(II) and Al(III). The Schiff base compounds show the bathochromic shift from 545 to 585 nm. The single crystals of the compounds (L(1)) and (L(2)) were obtained from the methanol solution and characterized structurally by the X-ray crystallography technique. The molecule L(2) is centrosymmetric whereas the L(1) has no crystallographically imposed molecular symmetry. However, the molecular structures for these compounds are quite similar, differing principally in the conformation about methoxy groups and the dihedral angle between the two aromatic rings and diamine naphthalene. Copyright © 2014 Elsevier B.V. All rights reserved.

Fundamental spectroscopic studies of carbenes and hydrocarbon radicals

Energy Technology Data Exchange (ETDEWEB)

Gottlieb, C.A.; Thaddeus, P. [Harvard Univ., Cambridge, MA (United States)

1993-12-01

Highly reactive carbenes and carbon-chain radicals are studied at millimeter wavelengths by observing their rotational spectra. The purpose is to provide definitive spectroscopic identification, accurate spectroscopic constants in the lowest vibrational states, and reliable structures of the key intermediates in reactions leading to aromatic hydrocarbons and soot particles in combustion.

Spectroscopic detection, characterization and dynamics of free radicals relevant to combustion processes

Energy Technology Data Exchange (ETDEWEB)

Miller, Terry [The Ohio State Univ., Columbus, OH (United States)

2015-06-04

Combustion chemistry is enormously complex. The chemical mechanisms involve a multitude of elementary reaction steps and a comparable number of reactive intermediates, many of which are free radicals. Computer simulations based upon these mechanisms are limited by the validity of the mechanisms and the parameters characterizing the properties of the intermediates and their reactivity. Spectroscopy can provide data for sensitive and selective diagnostics to follow their reactions. Spectroscopic analysis also provides detailed parameters characterizing the properties of these intermediates. These parameters serve as experimental gold standards to benchmark predictions of these properties from large-scale, electronic structure calculations. This work has demonstrated the unique capabilities of near-infrared cavity ringdown spectroscopy (NIR CRDS) to identify, characterize and monitor intermediates of key importance in complex chemical reactions. Our studies have focussed on the large family of organic peroxy radicals which are arguably themost important intermediates in combustion chemistry and many other reactions involving the oxidation of organic compounds. Our spectroscopic studies have shown that the NIR Ã - ˜X electronic spectra of the peroxy radicals allows one to differentiate among chemical species in the organic peroxy family and also determine their isomeric and conformic structure in many cases. We have clearly demonstrated this capability on saturated and unsaturated peroxy radicals and β-hydroxy peroxy radicals. In addition we have developed a unique dual wavelength CRDS apparatus specifically for the purpose of measuring absolute absorption cross section and following the reaction of chemical intermediates. The utility of the apparatus has been demonstrated by measuring the cross-section and self-reaction rate constant for ethyl peroxy.

Transition metal impurities in fluorides: Role of electronic structure of fluorine on spectroscopic properties

DEFF Research Database (Denmark)

Trueba, A.; Garcia-Fernandez, P.; García Lastra, Juan Maria

2011-01-01

This work examines the relation between optical properties of a MF6q− complex (M=transition–metal cation) and the chemical bonding paying especial attention to the role played by the electronic structure of fluorine. A main goal of the present study is to understand why if the effective Racah...... parameters, B and C, as well as the cubic splitting parameter, 10Dq, all depend on the covalency nevertheless the latter one is much more sensitive to a hydrostatic pressure than the former ones. The analysis carried out in this work, together with the results of ab initio calculations on CrF63− embedded...... detail. At the same time the reasons avoiding its measurement from optical spectra are pointed out as well. The present results stress that the microscopic origin of an optical parameter like 10Dq can certainly be very subtle....

Structural and optical properties of AlGaP confinement layers and InGaAs quantum dot light emitters onto GaP substrate: Towards photonics on silicon applications

Energy Technology Data Exchange (ETDEWEB)

Robert, C., E-mail: cedric.robert@insa.rennes.fr [Université Européenne de Bretagne, INSA Rennes (France); CNRS, UMR 6082 Foton, 20 Avenue des Buttes de Coësmes 35708 Rennes (France); Thanh, T. Nguyen; Létoublon, A.; Perrin, M.; Cornet, C.; Levallois, C.; Jancu, J.M.; Even, J. [Université Européenne de Bretagne, INSA Rennes (France); CNRS, UMR 6082 Foton, 20 Avenue des Buttes de Coësmes 35708 Rennes (France); Turban, P. [Equipe de Physique des Surfaces et Interfaces, Institut de Physique de Rennes UMR UR1-CNRS 6251, Université de Rennes 1, F-35042 Rennes Cedex (France); Balocchi, A.; Marie, X. [Université de Toulouse, INSA-CNRS-UPS, LPCNO, 135 avenue de Rangueil, 31077 Toulouse (France); Durand, O.; Le Corre, A. [Université Européenne de Bretagne, INSA Rennes (France); CNRS, UMR 6082 Foton, 20 Avenue des Buttes de Coësmes 35708 Rennes (France)

2013-08-31

AlGaP alloy and InGaAs/GaP quantum dots are studied toward possible solutions for the cladding layers and the active zone of a pseudomorphic laser structure on silicon. Coherent growth of AlGaP layers on GaP substrate is carefully analysed by X-ray reciprocal space mapping. The influence of Al content on refractive index is studied by spectroscopic ellipsometry. The structural and optical properties of InGaAs/GaP quantum dots are respectively studied by scanning tunnelling microscopy and time-resolved photoluminescence experiments. - Highlights: ► An active zone is proposed for a pseudomorphic laser structure on Si. ► Cladding layers are proposed for a pseudomorphic laser structure on Si. ► The AlGaP alloy is studied by X-ray diffraction and spectroscopic ellipsometry. ► InGaAs/GaP quantum dots are studied by scanning tunnelling microscopy. ► InGaAs/GaP quantum dots are studied by time-resolved photoluminescence.

Nanostructured rare earth doped Nb2O5: Structural, optical properties and their correlation with photonic applications

International Nuclear Information System (INIS)

Pereira, Rafael Ramiro; Aquino, Felipe Thomaz; Ferrier, Alban; Goldner, Philippe; Gonçalves, Rogéria R.

2016-01-01

In the present work, we report on a systematic study on structural and spectroscopic properties Eu 3+ and Er 3+ -doped Nb 2 O 5 prepared by sol–gel method. The Eu 3+ ions were used as structural probe to determine the symmetry sites occupied by lanthanide ions. The Eu 3+ -doped Nb 2 O 5 nanocrystalline powders were annealed at different temperatures to verify how the different Nb 2 O 5 crystalline phases affect the structure and the luminescence properties. Er 3+ -doped Nb 2 O 5 was prepared showing an intense NIR luminescence, and, visible luminescence on the green and red, deriving from upconversion process. The synthetized materials can find widespread applicability in photonics as red luminophor for white LED (with tricolor), optical amplifiers and upconverter materials. - Highlights: • Vis and NIR emission from nanostructured lanthanide doped Nb 2 O 5 . • Eu 3+ -doped Nb 2 O 5 as Red luminophor. • Multicolor tunability of intense upconversion emission from lanthanide doped Nb 2 O 5 . • Potential application as biological markers. • Broad band NIR emission.

Probing superconductors. Spectroscopic-imaging scanning tunneling microscopy

International Nuclear Information System (INIS)

Hanaguri, Tetsuo

2011-01-01

Discovery of high-temperature superconductivity in a cuprate triggered developments of various spectroscopic tools which have been utilized to elucidate electronic states of this mysterious compound. Particularly, angle-resolved photoemission spectroscopy and scanning-tunneling microscopy/spectroscopy are improved considerably. It is now possible to map the superconducting gap in both momentum and real spaces using these two techniques. Here we review spectroscopic-imaging scanning tunneling microscopy which is able to explore momentum-space phase structure of the superconducting gap, as well as real-space structure. Applications of this technique to a cuprate and an iron-based superconductor are discussed. (author)

Multi-spectroscopic studies on the interaction of human serum albumin with astilbin: Binding characteristics and structural analysis

Energy Technology Data Exchange (ETDEWEB)

Wang, Jin; Li, Shuang; Peng, Xialian; Yu, Qing [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Bian, Hedong, E-mail: gxnuchem312@yahoo.com.cn [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Huang, Fuping [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China); Liang, Hong, E-mail: lianghongby@yahoo.com.cn [Key Laboratory for the Chemistry and Molecular Engineering of Medicinal Resources, Department Chemistry and Chemical Engineering, Guangxi Normal University, Ministry of Education of China, Guilin 541004 (China)

2013-04-15

Five spectroscopic techniques were used to investigate the interaction of astilbin (ASN) with human serum albumin (HSA). UV–vis absorption measurements prove that ASN–HSA complex can be formed. The analysis of fluorescence spectra reveal that in the presence of ASN, quenching mechanism of HSA is considered as static quenching. The quenching rate constant k{sub q}, K{sub SV} and the binding constant K were estimated. According to the van't Hoff equation, the thermodynamic parameters enthalpy change (ΔΗ) and entropy change (ΔS) were calculated to be −12.94 kJ mol{sup −1} and 35.92 J mol{sup −1} K{sup −1}, respectively. These indicate that the hydrophobic interaction is the major forces between ASN and HSA, but the hydrogen bond interaction cannot be excluded. The changes in the secondary structure of HSA which was induced by ASN were determined by circular dichroism (CD), Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. -- Graphical abstract: In this paper, the interaction of HSA with ASN was systematically studied under simulated physiological conditions by using UV–vis absorption, CD, FT-IR, fluorescence and Raman spectroscopic approaches. The quenching constant k{sub q}, K{sub SV} and the binding constant K were estimated. The changes in the secondary structure of HSA were studied by Circular dichroism (CD), Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. The UV–visible absorption spectra of HSA in the absence and presence of different concentration of ASN (1) and fluorescence spectra of HSA in the absence and the presence of ASN (2). Highlights: ► Interaction of ASN and HSA has been studied by five spectroscopic techniques. ► Hydrophobic interaction is the major forces between ASN and HSA. ► Binding of ASN induced the changes in the secondary structure of HSA.

Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

Science.gov (United States)

Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

2014-05-01

We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

Synthesis, growth, structural, optical, thermal, electrical and mechanical properties of hydrogen bonded organic salt crystal: Triethylammonium-3, 5-dinitrosalicylate

Science.gov (United States)

Rajkumar, Madhu; Chandramohan, Angannan

2017-04-01

Triethylammonium-3, 5-dinitrosalicylate, an organic salt was synthesized and single crystals grown by slow solvent evaporation solution growth technique using methanol as a solvent. The presence of various functional groups and mode of vibrations has been confirmed by FT-IR spectroscopic technique. The UV-vis-NIR Spectrum was recorded in the range 200-1200 nm to find optical transmittance window and lower cut off wavelength of the title crystal. The formation of the salt and the molecular structure was confirmed by NMR spectroscopic technique. Crystal system, crystalline nature, cell parameters and hydrogen bonding interactions of the grown crystal were determined by single crystal x-ray diffraction analysis. The thermal characteristics of grown crystal were analyzed by thermo gravimetric and differential thermal analyses. Dielectric studies were carried out to study the distribution of charges within the crystal. The mechanical properties of the title crystal were studied by Vicker's microhardness technique.

The optical characterization of organometallic complex thin films by spectroscopic ellipsometry and photovoltaic diode application

International Nuclear Information System (INIS)

Özaydın, C.; Güllü, Ö.; Pakma, O.; Ilhan, S.; Akkılıç, K.

2016-01-01

Highlights: • Optical properties and thickness of the A novel organometallic complex (OMC) film were investigated by spectroscopic ellipsometry (SE). • Au/OMC/n-Si metal/interlayer/semiconductor (MIS) diode has been fabricated • This paper presents the I–V analysis of Au/OMC/n-Si MIS diode. • Current–voltage and photovoltaic properties of the diode were investigated. - Abstract: In this work, organometallic complex (OMC) films have been deposited onto glass or silicon substrates by spin coating technique and their photovoltaic application potential has been investigated. Optical properties and thickness of the film have been investigated by spectroscopic ellipsometry (SE). Also, transmittance spectrum has been taken by UV/vis spectrophotometer. The optical method has been used to determine the band gap value of the films. Also, Au/OMC/n-Si metal/interlayer/semiconductor (MIS) diode has been fabricated. Current–voltage and photovoltaic properties of the structure were investigated. The ideality factor (n) and barrier height (Φ_b) values of the diode were found to be 2.89 and 0.79 eV, respectively. The device shows photovoltaic behavior with a maximum open-circuit voltage of 396 mV and a short circuit current of 33.8 μA under 300 W light.

The optical characterization of organometallic complex thin films by spectroscopic ellipsometry and photovoltaic diode application

Energy Technology Data Exchange (ETDEWEB)

Özaydın, C. [Batman University, Engineering Faculty, Department of Computer Eng., Batman (Turkey); Güllü, Ö., E-mail: omergullu@gmail.com [Batman University, Science and Art Faculty, Department of Physics, Batman (Turkey); Pakma, O. [Batman University, Science and Art Faculty, Department of Physics, Batman (Turkey); Ilhan, S. [Siirt University, Science and Art Faculty, Department of Chemistry, Siirt (Turkey); Akkılıç, K. [Dicle University, Education Faculty, Department of Physics Education, Diyarbakır (Turkey)

2016-05-15

Highlights: • Optical properties and thickness of the A novel organometallic complex (OMC) film were investigated by spectroscopic ellipsometry (SE). • Au/OMC/n-Si metal/interlayer/semiconductor (MIS) diode has been fabricated • This paper presents the I–V analysis of Au/OMC/n-Si MIS diode. • Current–voltage and photovoltaic properties of the diode were investigated. - Abstract: In this work, organometallic complex (OMC) films have been deposited onto glass or silicon substrates by spin coating technique and their photovoltaic application potential has been investigated. Optical properties and thickness of the film have been investigated by spectroscopic ellipsometry (SE). Also, transmittance spectrum has been taken by UV/vis spectrophotometer. The optical method has been used to determine the band gap value of the films. Also, Au/OMC/n-Si metal/interlayer/semiconductor (MIS) diode has been fabricated. Current–voltage and photovoltaic properties of the structure were investigated. The ideality factor (n) and barrier height (Φ{sub b}) values of the diode were found to be 2.89 and 0.79 eV, respectively. The device shows photovoltaic behavior with a maximum open-circuit voltage of 396 mV and a short circuit current of 33.8 μA under 300 W light.

HITRAN Application Programming Interface (HAPI): A comprehensive approach to working with spectroscopic data

Science.gov (United States)

Kochanov, R. V.; Gordon, I. E.; Rothman, L. S.; Wcisło, P.; Hill, C.; Wilzewski, J. S.

2016-07-01

The HITRAN Application Programming Interface (HAPI) is presented. HAPI is a free Python library, which extends the capabilities of the HITRANonline interface (www.hitran.org) and can be used to filter and process the structured spectroscopic data. HAPI incorporates a set of tools for spectra simulation accounting for the temperature, pressure, optical path length, and instrument properties. HAPI is aimed to facilitate the spectroscopic data analysis and the spectra simulation based on the line-by-line data, such as from the HITRAN database [JQSRT (2013) 130, 4-50], allowing the usage of the non-Voigt line profile parameters, custom temperature and pressure dependences, and partition sums. The HAPI functions allow the user to control the spectra simulation and data filtering process via a set of the function parameters. HAPI can be obtained at its homepage www.hitran.org/hapi.

Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?

Directory of Open Access Journals (Sweden)

Paweł Misiak

2018-01-01

Full Text Available The formation of an intramolecular hydrogen bond in pyrrolo[1,2-a]pyrazin-1(2H-one bicyclic diazoles was analyzed, and the influence of N-substitution on HB formation is discussed in this study. B3LYP/aug-cc-pVDZ calculations were performed for the diazole, and the quantum theory of atoms in molecules (QTAIM approach as well as the natural bond orbital (NBO method was applied to analyze the strength of this interaction. It was found that the intramolecular hydrogen bond that closes an extra ring between the C=O proton acceptor group and the CH proton donor, that is, C=O⋯H–C, influences the spectroscopic properties of pyrrolopyrazine bicyclic diazoles, particularly the carbonyl frequencies. The influence of N-substitution on the aromaticity of heterocyclic rings is also discussed in this report.

A spectroscopic study of absorption and emission features of interstellar dust components

International Nuclear Information System (INIS)

Zwet, G.P. van der.

1986-01-01

The spectroscopic properties of silicate interstellar dust grains are the subject of this thesis. The process of accretion and photolysis is simulated in the laboratory by condensing mixtures of gases onto a cold substrate (T ∼ 12 K) in a vacuum chamber and photolyzing these mixtures with a vacuum ultraviolet source. Alternatively, the gas mixtures may be passed through a microwave discharge first, before deposition. The spectroscopic properties of the ices are investigated using ultraviolet, visible and infrared spectroscopy. (Auth.)

Magnetic properties of amorphous Tb-Fe thin films with an artificially layered structure

International Nuclear Information System (INIS)

Sato, N.

1986-01-01

An alternating terbium-iron (Tb-Fe) multilayer structure artificially made in amorphous Tb-Fe thin films gives rise to excellent magnetic properties of large perpendicular uniaxial anisotropy, large saturation magnetization, and large coercivity over a wide range of Tb composition in the films. The films are superior to amorphous Tb-Fe alloy thin films, especially when they are piled up with a monatomic layer of Tb and several atomic layers of Fe in an alternating fashion. Small-angle x-ray diffraction analysis confirmed the layering of monatomic layers of Tb and Fe, where the periodicity of the layers was found to be about 5.9 A. Direct evidence for an artificially layered structure was obtained by transmission electron microscopic and Auger electron spectroscopic observations. Together with magnetic measurements of hysteresis loops and torque curves, it has been concluded that the most important origin of the large magnetic uniaxial anisotropy can be attributed to the Tb-Fe pairs aligned perpendicular to the films

Defect study in ZnO related structures—A multi-spectroscopic approach

Science.gov (United States)

Ling, C. C.; Cheung, C. K.; Gu, Q. L.; Dai, X. M.; Xu, S. J.; Zhu, C. Y.; Luo, J. M.; Zhu, C. Y.; Tam, K. H.; Djurišić, A. B.; Beling, C. D.; Fung, S.; Lu, L. W.; Brauer, G.; Anwand, W.; Skorupa, W.; Ong, H. C.

2008-10-01

ZnO has attracted a great deal of attention in recent years because of its potential applications for fabricating optoelectronic devices. Using a multi-spectroscopic approach including positron annihilation spectroscopy (PAS), deep level transient spectroscopy (DLTS), photoluminescence (PL) and X-ray photoelectron spectroscopy (XPS), we have studied the two observed phenomena from ZnO related structures. They namely included the H 2O 2 pre-treatment induced ohmic to rectifying contact conversion on Au/ n-ZnO contact and the p-type doping by nitrogen ion implantation. The aim of the studies was to offering comprehensive views as to how the defects influenced the structures electrical and optical properties of the structures. It was also shown that PAS measurement using the monoenergetic positron beam could offer valuable information of vacancy type defects in the vertical ZnO nanorod array structure.

Nuclear Magnetic Resonance (NMR) Spectroscopic Characterization of Nanomaterials and Biopolymers

Science.gov (United States)

Guo, Chengchen

Nanomaterials have attracted considerable attention in recent research due to their wide applications in various fields such as material science, physical science, electrical engineering, and biomedical engineering. Researchers have developed many methods for synthesizing different types of nanostructures and have further applied them in various applications. However, in many cases, a molecular level understanding of nanoparticles and their associated surface chemistry is lacking investigation. Understanding the surface chemistry of nanomaterials is of great significance for obtaining a better understanding of the properties and functions of the nanomaterials. Nuclear magnetic resonance (NMR) spectroscopy can provide a familiar means of looking at the molecular structure of molecules bound to surfaces of nanomaterials as well as a method to determine the size of nanoparticles in solution. Here, a combination of NMR spectroscopic techniques including one- and two-dimensional NMR spectroscopies was used to investigate the surface chemistry and physical properties of some common nanomaterials, including for example, thiol-protected gold nanostructures and biomolecule-capped silica nanoparticles. Silk is a natural protein fiber that features unique properties such as excellent mechanical properties, biocompatibility, and non-linear optical properties. These appealing physical properties originate from the silk structure, and therefore, the structural analysis of silk is of great importance for revealing the mystery of these impressive properties and developing novel silk-based biomaterials as well. Here, solid-state NMR spectroscopy was used to elucidate the secondary structure of silk proteins in N. clavipes spider dragline silk and B. mori silkworm silk. It is found that the Gly-Gly-X (X=Leu, Tyr, Gln) motif in spider dragline silk is not in a beta-sheet or alpha-helix structure and is very likely to be present in a disordered structure with evidence for 31-helix

Structural and electrical properties of Na{sub 1/2}La{sub 1/2}TiO{sub 3} ceramics

Energy Technology Data Exchange (ETDEWEB)

Barik, S K; Mahapatra, P K [Vidyasagar University, Department of Physics and Technophysics, Midnapur, West Bengal (India); Choudhary, R N.P. [Department of Physics and Meteorology, I.I.T. Kharagpur (India)

2006-11-15

Na{sub 1/2}La{sub 1/2}TiO{sub 3} (NLT) ceramic was prepared by a high-temperature solid-state reaction technique. A preliminary structural analysis (XRD) suggested the formation of a single-phase orthorhombic structure. SEM micrograph of the material showed uniform grain distribution on the surface of the sample. The dielectric permittivity and the loss tangent of the sample were measured in a frequency range from 1 kHz to 1 MHz and a temperature range 28 C to 525 C. Electrical properties of the material were studied using an ac impedance spectroscopic technique. Detailed analysis of the impedance spectrum suggested that the electrical properties of the material are strongly temperature dependant. The Nyquist plots clearly showed the presence of both bulk and grain boundary effect in the compound. The activation energy was estimated to be 1.1 eV from the temperature variation of dc conductivity. The a.c. conductivity spectrum suggests a typical signature of ion conducting system. (orig.)

Spectroscopic properties and thermal stability of Er3+-doped tungsten-tellurite glass for waveguide amplifier application

International Nuclear Information System (INIS)

Zhao Shilong; Wang Xiuli; Fang Dawei; Xu Shiqing; Hu Lili

2006-01-01

Tungsten-tellurite glass with molar composition of 60TeO 2 -30WO 3 -10Na 2 O has been investigated for developing planar broadband waveguide amplifier application. Spectroscopic properties and thermal stability of Er 3+ -doped tungsten-tellurite glass have been discussed. The results show that the introduction of WO 3 increases significantly the glass transition temperature and the maximum phonon energy. Er 3+ -doped tungsten-tellurite glass exhibits high glass transition temperature (377 deg. C), large emission cross-section (0.91 x 10 -20 cm 2 ) at 1532 nm and broad full width at half maximum (FWHM), which make it preferable for broadband Er 3+ -doped waveguide amplifier application

Structural properties of nitrogenated amorphous carbon films: Influence of deposition temperature and radiofrequency discharge power

International Nuclear Information System (INIS)

Lazar, G.; Bouchet-Fabre, B.; Zellama, K.; Clin, M.; Ballutaud, D.; Godet, C.

2008-01-01

The structural properties of nitrogenated amorphous carbon deposited by radiofrequency magnetron sputtering of graphite in pure N 2 plasma are investigated as a function of the substrate temperature and radiofrequency discharge power. The film composition is derived from x-ray photoemission spectroscopy, nuclear reaction analysis and elastic recoil detection measurements and the film microstructure is discussed using infrared, Raman, x-ray photoemission and near edge x-ray absorption fine structure spectroscopic results. At low deposition temperature and low radiofrequency power, the films are soft, porous, and easily contaminated with water vapor and other atmospheric components. The concentration of nitrogen in the films is very large for low deposition temperatures (∼33.6 at. % N at 150 deg. C) but decreases strongly when the synthesis temperature increases (∼15 at. % N at 450 deg. C). With increasing deposition temperature and discharge power values, the main observed effects in amorphous carbon nitride alloys are a loss of nitrogen atoms, a smaller hydrogen and oxygen contamination related to the film densification, an increased order of the aromatic sp 2 phase, and a strong change in the nitrogen distribution within the carbon matrix. Structural changes are well correlated with modifications of the optical and transport properties

Spectroscopic investigation of Indium Bromide for lighting purposes

NARCIS (Netherlands)

Mulders, H.C.J.; Kroesen, G.M.W.; Haverlag, M.; Haverlag, M.; Kroesen, G.M.W.; Tagushi, T.

2010-01-01

Laser Induced Fluorescence was used to study the radiative properties of InBr for lighting purposes. Results include the temperature dependence of the fluorescence decay time, spectroscopic constants and rotational temperature determination from a LIF spectrum.

Accurate predictions of spectroscopic and molecular properties of 27 Λ-S and 73 Ω states of AsS radical.

Science.gov (United States)

Shi, Deheng; Song, Ziyue; Niu, Xianghong; Sun, Jinfeng; Zhu, Zunlue

2016-01-15

The PECs are calculated for the 27 Λ-S states and their corresponding 73 Ω states of AsS radical. Of these Λ-S states, only the 2(2)Δ and 5(4)Π states are replulsive. The 1(2)Σ(+), 2(2)Σ(+), 4(2)Π, 3(4)Δ, 3(4)Σ(+), and 4(4)Π states possess double wells. The 3(2)Σ(+) state possesses three wells. The A(2)Π, 3(2)Π, 1(2)Φ, 2(4)Π, 3(4)Π, 2(4)Δ, 3(4)Δ, 1(6)Σ(+), and 1(6)Π states are inverted with the SO coupling effect included. The 1(4)Σ(+), 2(4)Σ(+), 2(4)Σ(-), 2(4)Δ, 1(4)Φ, 1(6)Σ(+), and 1(6)Π states, the second wells of 1(2)Σ(+), 3(4)Σ(+), 4(2)Π, 4(4)Π, and 3(4)Δ states, and the third well of 3(2)Σ(+) state are very weakly-bound states. The PECs are extrapolated to the CBS limit. The effect of SO coupling on the PECs is discussed. The spectroscopic parameters are evaluated, and compared with available measurements and other theoretical ones. The vibrational properties of several weakly-bound states are determined. The spectroscopic properties reported here can be expected to be reliably predicted ones. Copyright © 2015 Elsevier B.V. All rights reserved.

Spectroscopic and molecular modeling studies of N-(4-(3-methyl-3-phenylcyclobutyl-3-phenylthiazole-2(3H-ylideneaniline by using experimental and density functional methods

Directory of Open Access Journals (Sweden)

Fatih Şen

2017-05-01

Full Text Available In the present study, a combined experimental and computational study on molecular structure and spectroscopic characterization on the title compound has been reported. The crystal was synthesized and its molecular structure brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (1H and 13C techniques. FT-IR spectra of the target compound in solid state were observed in the region 4000–400 cm−1. The 1H and 13C NMR spectra were recorded in CDCl3 solution. The molecular geometries were those obtained from the X-ray structure determination optimized using the density functional theory (DFT/B3LYP method with the 6-31G(d, p and 6-31G+(d, p basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles, vibrational assignments and chemical shifts of the title compound have been calculated theoretically and compared with those of experimental data. Besides, molecular electrostatic potential (MEP, frontier molecular orbitals (FMOs, Mulliken population analysis, Thermodynamic properties and non-linear optical (NLO properties of the title molecule were investigated by theoretical calculations.

Effects of countercations on the structures and redox and spectroscopic properties of diruthenium catecholate complexes with ligand-unsupported Ru-Ru bonds.

Science.gov (United States)

Chang, Ho-Chol; Mochizuki, Katsunori; Kitagawa, Susumu

2005-05-30

The molecular structures and physicochemical properties of diruthenium complexes with ligand-unsupported Ru-Ru bonds, generally formulated as [A2{Ru2(DTBCat)4}] (DTB = 3,5- or 3,6-di-tert-butyl; Cat(2-) = catecholate), were studied in detail by changing the countercations. First, the binding structures of the cations in a family of [{A(DME)n}2{Ru2(3,5-DTBCat)4}] (n = 2 for A+ = Li+ and Na+ and n = 1 for A+ = K+ and Rb+) were systematically examined to reveal the effects of the cations on the molecular structures and electrochemical properties. Second, the complex (n-Bu4N)2[Ru2(3,6-DTBCat)4] with a cation-free structure was synthesized using tetra-n-butylammonium cations. The complex clearly demonstrates first that the ligand-unsupported Ru-Ru bonds are essentially stabilized by the dianionic nature of the catecholate derivatives without any other bridging or supporting species. In contrast, the redox potentials and absorption spectra of the complexes can sensitively respond to the countercations depending upon the polarity of the solvents.

Physicotechnical, spectroscopic and thermogravimetric properties of powdered cellulose and microcrystalline cellulose derived from groundnut shells

Directory of Open Access Journals (Sweden)

Chukwuemeka P. Azubuike

2012-09-01

Full Text Available α-Cellulose and microcrystalline cellulose powders, derived from agricultural waste products, that have for the pharmaceutical industry, desirable physical (flow properties were investigated. α–Cellulose (GCN was extracted from groundnut shell (an agricultural waste product using a non-dissolving method based on inorganic reagents. Modification of this α -cellulose was carried out by partially hydrolysing it with 2N hydrochloric acid under reflux to obtain microcrystalline cellulose (MCGN. The physical, spectroscopic and thermal properties of the derived α-cellulose and microcrystalline cellulose powders were compared with Avicel® PH 101, a commercial brand of microcrystalline cellulose (MCCA, using standard methods. X-ray diffraction and infrared spectroscopy analysis showed that the α-cellulose had lower crystallinity. This suggested that treatment with 2N hydrochloric acid led to an increase in the crystallinity index. Thermogravimetric analysis showed quite similar thermal behavior for all cellulose samples, although the α-cellulose had a somewhat lower stability. A comparison of the physical properties between the microcrystalline celluloses and the α-cellulose suggests that microcrystalline cellulose (MCGN and MCCA might have better flow properties. In almost all cases, MCGN and MCCA had similar characteristics. Since groundnut shells are agricultural waste products, its utilization as a source of microcrystalline cellulose might be a good low-cost alternative to the more expensive commercial brand.

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

Energy Technology Data Exchange (ETDEWEB)

Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avcı, Davut; Atalay, Yusuf

2015-11-15

A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

Electronic structure analysis of GaN films grown on r- and a-plane sapphire

Energy Technology Data Exchange (ETDEWEB)

Mishra, Monu; Krishna TC, Shibin; Aggarwal, Neha [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Vihari, Saket [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Gupta, Govind, E-mail: govind@nplindia.org [Physics of Energy Harvesting Division, CSIR-National Physical Laboratory (CSIR-NPL), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India)

2015-10-05

Graphical abstract: Substrate orientation induced changes in surface chemistry, band bending, hybridization states, electronic properties and surface morphology of epitaxially grown GaN were investigated via photoemission spectroscopic and Atomic Force Microscopic measurements. - Highlights: • Electronic structure and surface properties of GaN film grown on r/a-plane sapphire. • Downward band bending (0.5 eV) and high surface oxide is observed for GaN/a-sapphire. • Electron affinity and ionization energy is found to be higher for GaN/a-sapphire. - Abstract: The electronic structure and surface properties of epitaxial GaN films grown on r- and a-plane sapphire substrates were probed via spectroscopic and microscopic measurements. X-ray photoemission spectroscopic (XPS) measurements were performed to analyse the surface chemistry, band bending and valence band hybridization states. It was observed that GaN/a-sapphire display a downward band bending of 0.5 eV and possess higher amount of surface oxide compared to GaN/r-sapphire. The valence band (VB) investigation revealed that the hybridization corresponds to the interactions of Ga 4s and Ga 4p orbitals with N 2p orbital, and result in N2p–Ga4p, N2p–Ga4s{sup ∗}, mixed and N2p–Ga4s states. The energy band structure and electronic properties were measured via ultraviolet photoemission spectroscopic (UPS) experiments. The band structure analysis and electronic properties calculations divulged that the electron affinity and ionization energy of GaN/a-sapphire were 0.3 eV higher than GaN/r-sapphire film. Atomic Force Microscopic (AFM) measurements revealed faceted morphology of GaN/r-sapphire while a smooth pitted surface was observed for GaN/a-sapphire film, which is closely related to surface oxide coverage.

Synthesis, crystal structure and optical properties of two new layered cadmium iodates: Cd(IO3)X (X=Cl, OH)

International Nuclear Information System (INIS)

Yang, Bing-Ping; Mao, Jiang-Gao

2014-01-01

Systematic explorations of new compounds in the cadmium iodate system by hydrothermal reactions led to two layered iodates, namely, Cd(IO 3 )X (X=Cl, OH). Cd(IO 3 )Cl crystallizes in the orthorhombic space group Cmca (No. 64) whereas Cd(IO 3 )(OH) crystallizes in the orthorhombic space group Pnma (No. 62). Cd(IO 3 )Cl displays a unique double layered structure composed of 1 ∞ [Cd−O 3 Cl] n chains. Cadmium octahedrons form a 1D chain along the a-axis through edge sharing, and such chains are further interconnected via IO 3 groups to form a special double layer on (020) plane. Cd(IO 3 )(OH) also exhibits a layered structure that is composed of cadmium cations, IO 3 groups and hydroxyl ions. Within a layer, chains of CdO 6 edge-shared octahedra are observed along the b-axis. And these chains are connected by IO 3 groups into a layer parallel to the bc plane. Spectroscopic characterizations, elemental analysis, and thermogravimetric analysis for the reported two compounds are also presented. - Graphical abstract: Two new layered cadmium iodates Cd(IO 3 )X (X=Cl, OH) are reported. Cd(IO 3 )Cl features a unique double layered structure whereas Cd(IO 3 )(OH) displays an ordinary layered structure. - Highlights: • Two new layered cadmium iodates Cd(IO 3 )X (X=Cl, OH) are reported. • Cd(IO 3 )Cl features a unique double layered structure. • Cd(IO 3 )(OH) displays an ordinary layered structure. • The spectroscopic and thermal properties have been studied in detail

Parametrization of optical properties of indium-tin-oxide thin films by spectroscopic ellipsometry: Substrate interfacial reactivity

Science.gov (United States)

Losurdo, M.; Giangregorio, M.; Capezzuto, P.; Bruno, G.; de Rosa, R.; Roca, F.; Summonte, C.; Plá, J.; Rizzoli, R.

2002-01-01

Indium-tin-oxide (ITO) films deposited by sputtering and e-gun evaporation on both transparent (Corning glass) and opaque (c-Si, c-Si/SiO2) substrates and in c-Si/a-Si:H/ITO heterostructures have been analyzed by spectroscopic ellipsometry (SE) in the range 1.5-5.0 eV. Taking the SE advantage of being applicable to absorbent substrate, ellipsometry is used to determine the spectra of the refractive index and extinction coefficient of the ITO films. The effect of the substrate surface on the ITO optical properties is focused and discussed. To this aim, a parametrized equation combining the Drude model, which considers the free-carrier response at the infrared end, and a double Lorentzian oscillator, which takes into account the interband transition contribution at the UV end, is used to model the ITO optical properties in the useful UV-visible range, whatever the substrate and deposition technique. Ellipsometric analysis is corroborated by sheet resistance measurements.

Heterogeneous structure and solvation dynamics of DME/water binary mixtures: A combined spectroscopic and simulation investigation

Science.gov (United States)

Das Mahanta, Debasish; Rana, Debkumar; Patra, Animesh; Mukherjee, Biswaroop; Mitra, Rajib Kumar

2018-05-01

Water is often found in (micro)-heterogeneous environments and therefore it is necessary to understand their H-bonded network structure in such altered environments. We explore the structure and dynamics of water in its binary mixture with relatively less polar small biocompatible amphiphilic molecule 1,2-Dimethoxyethane (DME) by a combined spectroscopic and molecular dynamics (MD) simulation study. Picosecond (ps) resolved fluorescence spectroscopy using coumarin 500 as the fluorophore establishes a non-monotonic behaviour of the mixture. Simulation studies also explore the various possible H-bond formations between water and DME. The relative abundance of such different water species manifests the heterogeneity in the mixture.

Fluorine-doped NiO nanostructures: Structural, morphological and spectroscopic studies

Science.gov (United States)

Singh, Kulwinder; Kumar, Manjeet; Singh, Dilpreet; Singh, Manjinder; Singh, Paviter; Singh, Bikramjeet; Kaur, Gurpreet; Bala, Rajni; Thakur, Anup; Kumar, Akshay

2018-05-01

Nanostructured NiO has been prepared by co-precipitation method. In this study, the effect of fluorine doping (1, 3 and 5 wt. %) on the structural, morphological as well as optical properties of NiO nanostructures has been studied. X-ray diffraction (XRD) has employed for studying the structural properties. Cubic crystal structure of NiO was confirmed by the XRD analysis. Crystallite size increased with increase in doping concentration. Nelson-Riley factor (NRF) analysis indicated the presence of defect states in the synthesized samples. Field emission scanning electron microscopy showed the spherical morphology of the synthesized samples and also revealed that the particle size varied with dopant content. The optical properties were studied using UV-Visible Spectroscopy. The results indicated that the band gap energy of the synthesized nanostructures decreased with increase in doping concentration upto 3% but increased as the doping concentration was further raised to 5%. This can be ascribed to the defect states variations in the synthesized samples. The results suggested that the synthesized nanostructures are promising candidate for optoelectronic as well as gas sensing applications.

Enzymatic and spectroscopic properties of a thermostable [NiFe]‑hydrogenase performing H2-driven NAD+-reduction in the presence of O2.

Science.gov (United States)

Preissler, Janina; Wahlefeld, Stefan; Lorent, Christian; Teutloff, Christian; Horch, Marius; Lauterbach, Lars; Cramer, Stephen P; Zebger, Ingo; Lenz, Oliver

2018-01-01

Biocatalysts that mediate the H 2 -dependent reduction of NAD + to NADH are attractive from both a fundamental and applied perspective. Here we present the first biochemical and spectroscopic characterization of an NAD + -reducing [NiFe]‑hydrogenase that sustains catalytic activity at high temperatures and in the presence of O 2 , which usually acts as an inhibitor. We isolated and sequenced the four structural genes, hoxFUYH, encoding the soluble NAD + -reducing [NiFe]‑hydrogenase (SH) from the thermophilic betaproteobacterium, Hydrogenophilus thermoluteolus TH-1 T (Ht). The HtSH was recombinantly overproduced in a hydrogenase-free mutant of the well-studied, H 2 -oxidizing betaproteobacterium Ralstonia eutropha H16 (Re). The enzyme was purified and characterized with various biochemical and spectroscopic techniques. Highest H 2 -mediated NAD + reduction activity was observed at 80°C and pH6.5, and catalytic activity was found to be sustained at low O 2 concentrations. Infrared spectroscopic analyses revealed a spectral pattern for as-isolated HtSH that is remarkably different from those of the closely related ReSH and other [NiFe]‑hydrogenases. This indicates an unusual configuration of the oxidized catalytic center in HtSH. Complementary electron paramagnetic resonance spectroscopic analyses revealed spectral signatures similar to related NAD + -reducing [NiFe]‑hydrogenases. This study lays the groundwork for structural and functional analyses of the HtSH as well as application of this enzyme for H 2 -driven cofactor recycling under oxic conditions at elevated temperatures. Copyright © 2017 Elsevier B.V. All rights reserved.

Spectroscopic follow-up of the Hercules-Aquila Cloud

Science.gov (United States)

Simion, Iulia T.; Belokurov, Vasily; Koposov, Sergey E.; Sheffield, Allyson; Johnston, Kathryn V.

2018-05-01

We designed a follow-up program to find the spectroscopic properties of the Hercules-Aquila Cloud (HAC) and test scenarios for its formation. We measured the radial velocities (RVs) of 45 RR Lyrae in the southern portion of the HAC using the facilities at the MDM observatory, producing the first large sample of velocities in the HAC. We found a double-peaked distribution in RVs, skewed slightly to negative velocities. We compared both the morphology of HAC projected on to the plane of the sky and the distribution of velocities in this structure outlined by RR Lyrae and other tracer populations at different distances to N-body simulations. We found that the behaviour is characteristic of an old, well-mixed accretion event with small apo-galactic radius. We cannot yet rule out other formation mechanisms for the HAC. However, if our interpretation is correct, HAC represents just a small portion of a much larger debris structure spread throughout the inner Galaxy whose distinct kinematic structure should be apparent in RV studies along many lines of sight.

One dimensional coordination polymers: Synthesis, crystal structures and spectroscopic properties

Science.gov (United States)

Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Şahin, Onur

2016-11-01

Two new one dimensional (1D) cyanide complexes, namely [M(4-aepy)2(H2O)2][Pt(CN)4], (4-aepy = 4-(2-aminoethyl)pyridine M = Cu(II) (1) or Zn(II) (2)), have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal and elemental analyses techniques. The crystallographic analyses reveal that 1 and 2 are isomorphous and isostructural, and crystallize in the monoclinic system and C2 space group. The Pt(II) ions are coordinated by four cyanide-carbon atoms in the square-planar geometry and the [Pt(CN)4]2- ions act as a counter ion. The M(II) ions display an N4O2 coordination sphere with a distorted octahedral geometry, the nitrogen donors belonging to four molecules of the organic 4-aepy that act as unidentate ligands and two oxygen atoms from aqua ligands. The crystal structures of 1 and 2 are similar each other and linked via intermolecular hydrogen bonding, Pt⋯π interactions to form 3D supramolecular network. Vibration assignments of all the observed bands are given and the spectral features also supported to the crystal structures of the complexes.

Optical spectroscopic elucidation of beta-turns in disulfide bridged cyclic tetrapeptides.

Science.gov (United States)

Borics, Attila; Murphy, Richard F; Lovas, Sándor

2007-01-01

Vibrational circular dichroism (VCD) spectroscopic features of type II beta-turns were characterized previously, but, criteria for differentiation between beta-turn types had not been established yet. Model tetrapeptides, cyclized through a disulfide bridge, were designed on the basis of previous experimental results and the observed incidence of amino acid residues in the i + 1 and i + 2 positions in beta-turns, to determine the features of VCD spectra of type I and II beta-turns. The results were correlated with electronic circular dichroism (ECD) spectra and VCD spectra calculated from conformational data obtained by molecular dynamics (MD) simulations. All cyclic tetrapeptides yielded VCD signals with a higher frequency negative and a lower frequency positive couplet with negative lobes overlapping. MD simulations confirmed the conformational homogeneity of these peptides in solution. Comparison with ECD spectroscopy, MD, and quantum chemical calculation results suggested that the low frequency component of VCD spectra originating from the tertiary amide vibrations could be used to distinguish between types of beta-turn structures. On the basis of this observation, VCD spectroscopic features of type II and VIII beta-turns and ECD spectroscopic properties of a type VIII beta-turn were suggested. The need for independent experimental as well as theoretical investigations to obtain decisive conformational information was recognized. Copyright 2006 Wiley Periodicals, Inc.

Nuclear resonance vibrational spectroscopic studies of iron-containing biomolecules

International Nuclear Information System (INIS)

Ohta, Takehiro; Seto, Makoto

2014-01-01

In this review, we report recent nuclear resonance vibrational spectroscopic (NRVS) studies of iron-containing biomolecules and their model complexes. The NRVS is synchrotron-based element-specific vibrational spectroscopic methods. Unlike Raman and infrared spectroscopy, the NRVS can investigate all iron motions without selection rules, which provide atomic level insights into the structure/reactivity correlation of biologically relevant iron complexes. (author)

Structural and room temperature ferromagnetic properties of Ni doped ZnO nanoparticles via low-temperature hydrothermal method

Energy Technology Data Exchange (ETDEWEB)

Xu, Kun; Liu, Changzhen, E-mail: liuchangzhen94@163.com; Chen, Rui; Fang, Xiaoxiang; Wu, Xiuling; Liu, Jie

2016-12-01

A series of Zn{sub 1−x}Ni{sub x}O (x=0, 1%, 3%, 5%) nanoparticles have been synthesized via a low-temperature hydrothermal method. Influence of Ni doping concentration on the structure, morphology, optical properties and magnetism of the samples was investigated by means of X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, UV–vis spectrophotometer and vibrating sample magnetometer instruments. The results show that the undoped and doped ZnO nanoparticles are both hexagonal wurtzite structures. The surface analysis was performed using X-ray photoelectron spectroscopic studies. The images of SEM reveal that the structure of pure ZnO and Ni doped samples are nanoparticles which intended to form flakes with thickness of few nanometers, being overlain with each one to develop the network with some pores and voids. Based on the ultraviolet–visible (UV–vis) spectroscopy analysis, it indicates that the band gap energy decreases with the increasing concentration of Ni. Furthermore, The Ni doped ZnO samples didn't exhibit higher ultraviolet-light-driven photocatalytic activity compared to the undoped ZnO sample. Vibrating sample magnetometer was used for the magnetic property investigations, and the result indicates that room temperature ferromagnetism property of 3% Ni doped sample is attributed to oxygen vacancy and interaction between doped ions.

Electrochemical, spectroscopic, and photophysical properties of structurally diverse polyazine-bridged Ru(II),Pt(II) and Os(II),Ru(II),Pt(II) supramolecular motifs.

Science.gov (United States)

Knoll, Jessica D; Arachchige, Shamindri M; Wang, Guangbin; Rangan, Krishnan; Miao, Ran; Higgins, Samantha L H; Okyere, Benjamin; Zhao, Meihua; Croasdale, Paul; Magruder, Katherine; Sinclair, Brian; Wall, Candace; Brewer, Karen J

2011-09-19

Five new tetrametallic supramolecules of the motif [{(TL)(2)M(dpp)}(2)Ru(BL)PtCl(2)](6+) and three new trimetallic light absorbers [{(TL)(2)M(dpp)}(2)Ru(BL)](6+) (TL = bpy = 2,2'-bipyridine or phen = 1,10-phenanthroline; M = Ru(II) or Os(II); BL = dpp = 2,3-bis(2-pyridyl)pyrazine, dpq = 2,3-bis(2-pyridyl)quinoxaline, or bpm = 2,2'-bipyrimidine) were synthesized and their redox, spectroscopic, and photophysical properties investigated. The tetrametallic complexes couple a Pt(II)-based reactive metal center to Ru and/or Os light absorbers through two different polyazine BL to provide structural diversity and interesting resultant properties. The redox potential of the M(II/III) couple is modulated by M variation, with the terminal Ru(II/III) occurring at 1.58-1.61 V and terminal Os(II/III) couples at 1.07-1.18 V versus Ag/AgCl. [{(TL)(2)M(dpp)}(2)Ru(BL)](PF(6))(6) display terminal M(dπ)-based highest occupied molecular orbitals (HOMOs) with the dpp(π*)-based lowest unoccupied molecular orbital (LUMO) energy relatively unaffected by the nature of BL. The coupling of Pt to the BL results in orbital inversion with localization of the LUMO on the remote BL in the tetrametallic complexes, providing a lowest energy charge separated (CS) state with an oxidized terminal Ru or Os and spatially separated reduced BL. The complexes [{(TL)(2)M(dpp)}(2)Ru(BL)](6+) and [{(TL)(2)M(dpp)}(2)Ru(BL)PtCl(2)](6+) efficiently absorb light throughout the UV and visible regions with intense metal-to-ligand charge transfer (MLCT) transitions in the visible at about 540 nm (M = Ru) and 560 nm (M = Os) (ε ≈ 33,000-42,000 M(-1) cm(-1)) and direct excitation to the spin-forbidden (3)MLCT excited state in the Os complexes about 720 nm. All the trimetallic and tetrametallic Ru-based supramolecular systems emit from the terminal Ru(dπ)→dpp(π*) (3)MLCT state, λ(max)(em) ≈ 750 nm. The tetrametallic systems display complex excited state dynamics with quenching of the (3)MLCT emission at

Tunable optical properties of plasmonic Au/Al2O3 nanocomposite thin films analyzed by spectroscopic ellipsometry accounting surface characteristics.

Science.gov (United States)

Jaiswal, Jyoti; Mourya, Satyendra; Malik, Gaurav; Chandra, Ramesh

2018-05-01

In the present work, we have fabricated plasmonic gold/alumina nanocomposite (Au/Al 2 O 3 NC) thin films on a glass substrate at room temperature by RF magnetron co-sputtering. The influence of the film thickness (∼10-40  nm) on the optical and other physical properties of the samples was investigated and correlated with the structural and compositional properties. The X-ray diffractometer measurement revealed the formation of Au nanoparticles with average crystallite size (5-9.2 nm) embedded in an amorphous Al 2 O 3 matrix. The energy-dispersive X ray and X-ray photoelectron spectroscopy results confirmed the formation of Au/Al 2 O 3 NC quantitatively and qualitatively and it was observed that atomic% of Au increased by increasing thickness. The optical constants of the plasmonic Au/Al 2 O 3 NC thin films were examined by variable angle spectroscopic ellipsometry in the wide spectral range of 246-1688 nm, accounting the surface characteristics in the optical stack model, and the obtained results are expected to be unique. Additionally, a thickness-dependent blueshift (631-590 nm) of surface plasmon resonance peak was observed in the absorption spectra. These findings of the plasmonic Au/Al 2 O 3 NC films may allow the design and fabrication of small, compact, and efficient devices for optoelectronic and photonic applications.

An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence.

Science.gov (United States)

Cupellini, Lorenzo; Jurinovich, Sandro; Campetella, Marco; Caprasecca, Stefano; Guido, Ciro A; Kelly, Sharon M; Gardiner, Alastair T; Cogdell, Richard; Mennucci, Benedetta

2016-11-10

The spectroscopic properties of light-harvesting (LH) antennae in photosyntehtic organisms represent a fingerprint that is unique for each specific pigment-protein complex. Because of that, spectroscopic observations are generally combined with structural data from X-ray crystallography to obtain an indirect representation of the excitonic properties of the system. Here, an alternative strategy is presented which goes beyond this empirical approach and introduces an ab initio computational description of both structural and electronic properties and their dependence on the temperature. The strategy is applied to the peripheral light-harvesting antenna complex (LH2) present in purple bacteria. By comparing this model with the one based on the crystal structure, a detailed, molecular level explanation of the absorption and circular dichroism (CD) spectra and their temperature dependence is achieved. The agreement obtained with the experiments at both low and room temperature lays the groundwork for an atomistic understanding of the excitation dynamics in the LH2 system.

Spectroscopic study

International Nuclear Information System (INIS)

Flores, M.; Rodriguez, R.; Arroyo, R.

1999-01-01

This work is focused about the spectroscopic properties of a polymer material which consists of Polyacrylic acid (Paa) doped at different concentrations of Europium ions (Eu 3+ ). They show that to stay chemically joined with the polymer by a study of Nuclear Magnetic Resonance (NMR) of 1 H, 13 C and Fourier Transform Infrared Spectroscopy (Ft-IR) they present changes in the intensity of signals, just as too when this material is irradiated at λ = 394 nm. In according with the results obtained experimentally in this type of materials it can say that is possible to unify chemically the polymer with this type of cations, as well as, varying the concentration of them, since that these are distributed homogeneously inside the matrix maintaining its optical properties. These materials can be obtained more quickly and easy in solid or liquid phase and they have the best conditions for to make a quantitative analysis. (Author)

Infrared spectroscopic ellipsometry of micrometer-sized SiO2 line gratings

Science.gov (United States)

Walder, Cordula; Zellmeier, Matthias; Rappich, Jörg; Ketelsen, Helge; Hinrichs, Karsten

2017-09-01

For the design and process control of periodic nano-structured surfaces spectroscopic ellipsometry is already established in the UV-VIS spectral regime. The objective of this work is to show the feasibility of spectroscopic ellipsometry in the infrared, exemplarily, on micrometer-sized SiO2 line gratings grown on silicon wafers. The grating period ranges from 10 to about 34 μm. The IR-ellipsometric spectra of the gratings exhibit complex changes with structure variations. Especially in the spectral range of the oxide stretching modes, the presence of a Rayleigh singularity can lead to pronounced changes of the spectrum with the sample geometry. The IR-ellipsometric spectra of the gratings are well reproducible by calculations with the RCWA method (Rigorous Coupled Wave Analysis). Therefore, infrared spectroscopic ellipsometry allows the quantitative characterization and process control of micrometer-sized structures.

Moessbauer spectroscopic studies of the magnetic and structural properties of novel nanophase magnetic materials

International Nuclear Information System (INIS)

Milford, G.H.

2000-08-01

57 Fe Moessbauer Spectroscopy and complementary techniques have been used to characterise the physical and magnetic properties of a variety of novel nanophase iron containing magnetic particles, over a range of temperatures, and applied magnetic fields. Two series of commercially produced advanced metal particle pigments and tapes intended for use as magnetic recording media have been characterised using Transmission and Conversion Electron Moessbauer Spectroscopy at 4.2K, 77K and 293K. Moessbauer Spectra at 4.2K and 293K have identified two different forms of iron within the samples, an iron alloy core and an Fe 3+ oxide passivation layer. The first series of metal particle pigments studied is split into two separate groups, the core of the first group consists of a disordered Fe/Co alloy. Whereas the second group of metal particle pigments studied within the series have shown different characteristics than the previous samples, as the core is no longer a simple Fe/Co alloy. In addition to this the particle size is significantly reduced in the final sample within the series. This may be due to the presence of an Fe 2+ component, which appears to reduce the amount of Fe 3+ component necessary to passivate the particles by approximately half. The second series of samples have been used in part to investigate the out of plane angle of the metal particle pigments and its relationship with the squareness of the metal particle tapes. It is vital to minimise the out of plane angle of the metal particle tapes to obtain the optimum magnetic properties of the metal particle pigment. It has been shown that a decreasing out of plane angle leads to an increase in the squareness of the tapes. As a consequence of this the switching field distribution can be narrowed on metal particle tapes by reducing the out of plane angle. A further investigation has been carried out on the metal particle pigments coated onto tapes using Conversion Electron Moessbauer Spectroscopy, in order to

Synthesis, spectroscopic characterization and acoustic, volumetric, transport and thermal properties of hydroxyl ammonium based ionic liquids

International Nuclear Information System (INIS)

Losetty, Venkatramana; Chennuri, Bharath Kumar; Gardas, Ramesh L.

2016-01-01

Graphical abstract: Density, ρ (■) in kg · m"−"3, speed of sound, u (●) in m · s"−"1, dynamic viscosity, η (▴) in mPa · s, electrical conductivity, σ (♦) in S · cm"−"1of [BHEA][TFA] as the function of temperature and at 0.1 MPa pressure. - Highlights: • N-butyl-(N-hydroxyethyl) ammonium based protic ionic liquids (PILs) were synthesized. • Density, speed of sound, electrical conductivity and viscosity were measured for studied PILs. • Transport property data were fitted to Vogel–Tammann–Fulcher (VTF) equation. • FT-IR spectrum was helpful to explain the hydrogen bonding between ions. • Measured and derived properties were analyzed in terms of chemical structure of PILs. - Abstract: In the present work, solvent-free synthesis of two hydroxyethyl ammonium-based ionic liquids (ILs) at room temperature was carried out namely, N-butyl-(N-hydroxyethyl) ammonium trifluoroacetate ([BHEA][TFA]) and N-butyl-(N-hydroxyethyl) ammonium nitrate ([BHEA][NO_3]). The synthesized ionic liquids were characterized by various spectroscopic techniques such as "1H-NMR, "1"3C-NMR and FTIR. Furthermore, density (ρ), speed of sound (u), electrical conductivity (σ) and viscosity (η) have been measured within the temperature range from T = (303.15 to 343.15) K and at 0.1 MPa pressure. The measured density and viscosity values were fitted to the linear and Vogel–Tammann–Fulcher (VTF) equation, respectively. The temperature dependence conductivity of the measured ILs was fitted to a similar equation type of viscosity (VTF). Furthermore, the refractive index was measured at T = 303.15 K, in turn molar refraction (R_m) and free volume (f_V) were calculated using the Lorentz–Lorenz equation. The thermodynamic properties such as thermal expansion coefficient (α), isentropic compressibility (β_S) and intermolecular free length (L_f) were calculated by using the experimental values of density and speed of sound. The thermal decomposition temperature (T

Constraints on early-type galaxy structure from spectroscopically selected gravitational lenses

Science.gov (United States)

Bolton, Adam Stallard

2005-11-01

This thesis describes all aspects of a unique spectroscopic survey for strong galaxy-galaxy gravitational lenses: motivation, candidate selection, ground- based spectroscopic follow-up, Hubble Space Telescope imaging, data analysis, and results on the radial density profile of the lens galaxies. The lens candidates are selected from within the spectroscopic database of the Sloan Digital Sky Survey (SDSS) based on the appearance of two significantly different redshifts along the same line of sight, and lenses are confirmed within the candidate sample by follow-up imaging and spectroscopy. The sample of [approximate]20 early-type lenses presented in this thesis represents the largest single strong-lens galaxy sample discovered and published to date. These lenses probe the mass of the lens galaxies on scales roughly equal to one-half effective radius. We find a dynamical normalization between isothermal lens-model velocity dispersions and aperture-corrected SDSS stellar velocity dispersions of f = s lens /s stars = 0.95 +/- 0.03. By combining lens-model Einstein radii and de Vaucouleurs effective radii with stellar velocity dispersions through the Jeans equation, we find that the logarithmic slope [Special characters omitted.] of the density profile in our lens galaxies (r 0 ( [Special characters omitted.] ) is on average slightly steeper than isothermal ([Special characters omitted.] = 2) with a modest intrinsic scatter. Parameterizing the intrinsic distribution in [Special characters omitted.] as Gaussian, we find a maximum-likelihood mean of [Special characters omitted. ] and standard deviation of s[Special characters omitted.] = [Special characters omitted.] (68% confidence, for isotropic velocity-dispersion models). Our results rule out a single universal logarithmic density slope at >99.995% confidence. The success of this spectroscopic lens survey suggests that similar projects should be considered as an explicit science goal of future redshift surveys. (Copies

The inductively coupled plasma as a source for the measurement of fundamental spectroscopic constants

International Nuclear Information System (INIS)

Farnsworth, P.B.

1993-01-01

Inductively coupled plasmas (ICPs) are stable, robust sources for the generation of spectra from neutral and singly ionized atoms. They are used extensively for analytical spectrometry, but have seen limited use for the measurement of fundamental spectroscopic constants. Several properties of the ICP affect its suitability for such fundamental measurements. They include: spatial structure, spectral background, noise characteristics, electron densities and temperatures, and the state of equilibrium in the plasma. These properties are particularly sensitive to the means by which foreign atoms are introduced into the plasma. With some departures from the operating procedures normally used in analytical measurements, the ICP promise to be a useful source for the measurement of fundamental atomic constants. (orig.)

Spectroscopic Identification of the Carbyne Hydride Structure of the Dehydrogenation Product of Methane Activation by Osmium Cations.

Science.gov (United States)

Armentrout, P B; Kuijpers, Stach E J; Lushchikova, Olga V; Hightower, Randy L; Boles, Georgia C; Bakker, Joost M

2018-04-09

The present work explores the structures of species formed by dehydrogenation of methane (CH 4 ) and perdeuterated methane (CD 4 ) by the 5d transition metal cation osmium (Os + ). Using infrared multiple photon dissociation (IRMPD) action spectroscopy and density functional theory (DFT), the structures of the [Os,C,2H] + and [Os,C,2D] + products are explored. This study complements previous work on the related species formed by dehydrogenation of methane by four other 5d transition metal cations (M + = Ta + , W + , Ir + , and Pt + ). Osmium cations are formed in a laser ablation source, react with methane pulsed into a reaction channel downstream, and the resulting products spectroscopically characterized through photofragmentation using the Free-Electron Laser for IntraCavity Experiments (FELICE) in the 300-1800 cm -1 range. Photofragmentation was monitored by the loss of H 2 /D 2 . Comparison of the experimental spectra and DFT calculated spectra leads to identification of the ground state carbyne hydride, HOsCH + ( 2 A') as the species formed, as previously postulated theoretically. Further, a full description of the systematic spectroscopic shifts observed for deuterium labeling of these complexes, some of the smallest systems to be studied using IRMPD action spectroscopy, is achieved. A full rotational contour analysis explains the observed linewidths as well as the observation of doublet structures in several bands, consistent with previous observations for HIrCH + ( 2 A'). Graphical Abstract ᅟ.

Design, Synthesis, Structural and Spectroscopic Studies of Push-Pull Two-Photon Absorbing Chromophores with Acceptor Groups of Varying Strength

Science.gov (United States)

Morales, Alma R.; Frazer, Andrew; Woodward, Adam W.; Ahn-White, Hyo-Yang; Fonari, Alexandr; Tongwa, Paul; Timofeeva, Tatiana; Belfield, Kevin D.

2013-01-01

A new series of unsymmetrical diphenylaminofluorene-based chromophores with various strong π-electron acceptors were synthesized and fully characterized. The systematic alteration of the structural design facilitated the investigation of effects such as molecular symmetry and strength of electron-donating and/or withdrawing termini have on optical nonlinearity. In order to determine the electronic and geometrical properties of the novel compounds, a thorough investigation was carried out by a combination of linear and nonlinear spectroscopic techniques, single crystal X-ray diffraction, and quantum chemical calculations. Finally, on the basis of two-photon absorption (2PA) cross sections, the general trend for π -electron accepting ability, i.e., ability to accept charge transfer from diphenylamine was: 2-pyran-4-ylidene malononitrile (pyranone) > dicyanovinyl > bis(dicyanomethylidene)indane > 1-(thiophen-2-yl)propenone > dicyanoethylenyl > 3-(thiophen-2-yl)propenone. An analog with the 2-pyran-4-ylidene malononitrile acceptor group exhibited a nearly three-fold enhancement of the 2PA< δ (1650 GM at 840 nm), relative to other members of the series. PMID:23305555

Influence of different water-ethanol solvent systems on the spectroscopic and physico-chemical properties of the macrocyclic compounds pheophytin and chlorophyll a

International Nuclear Information System (INIS)

Moreira, Leonardo M.; Rodrigues, Maira R.; Oliveira, Hueder P. M. de; Lima, Adriana; Soares, Rafael R. S.; Batistela, Vagner R.; Gerola, Adriana P.; Hioka, Noboru; Severino, Divinomar; Baptista, Mauricio S.; Machado, Antonio Eduardo da Hora

2010-01-01

This work focus on the influence of solvent on the photophysical properties of chlorophyll a and pheophytin. Both compounds are related to the photosynthesis process and are considered prototypes of photosensitizers in Photodynamic Therapy. Fluorescence measurements were developed using water/ethanol mixtures at different compositions, since both solvents could be employed in biological applications. The spectroscopic properties of these compounds undergo profound changes depending on water content in the ethanol due to auto-aggregation processes. The major hydrophobicity and the lower dielectric constant of ethanol when compared with water precluded significantly the auto-aggregation process of these compounds. (author)

Creating Spin-One Fermions in the Presence of Artificial Spin-Orbit Fields: Emergent Spinor Physics and Spectroscopic Properties

Science.gov (United States)

Kurkcuoglu, Doga Murat; de Melo, C. A. R. Sá

2018-05-01

We propose the creation and investigation of a system of spin-one fermions in the presence of artificial spin-orbit coupling, via the interaction of three hyperfine states of fermionic atoms to Raman laser fields. We explore the emergence of spinor physics in the Hamiltonian described by the interaction between light and atoms, and analyze spectroscopic properties such as dispersion relation, Fermi surfaces, spectral functions, spin-dependent momentum distributions and density of states. Connections to spin-one bosons and SU(3) systems is made, as well relations to the Lifshitz transition and Pomeranchuk instability are presented.

Spectroscopic and visible luminescence properties of rare earth ions in lead fluoroborate glasses

Energy Technology Data Exchange (ETDEWEB)

Anjaiah, G. [Department of Physics, Osmania University, Hyderabad 500007 (India); Nayab Rasool, SK. [Department of Physics, Sri Venkateswara University, Tirupati 517502 (India); Kistaiah, P., E-mail: pkistaiah@yahoo.com [Department of Physics, Osmania University, Hyderabad 500007 (India)

2015-03-15

The lanthanide doped lead lithium calcium zinc fluoroborate glasses (LLCZFB:Ln) of composition 20PbF{sub 2}+10Li{sub 2}O+5Cao+5ZnO+59B{sub 2}O{sub 3}+1Ln{sub 2}O{sub 3} (where Ln=Sm, Eu and Dy in mol%) were prepared by conventional melt quench technique. The amorphous nature of these glasses was confirmed by X-ray diffraction studies. The glass transition temperatures (T{sub g}) were studied by DSC analysis. The glass structure and spectroscopic properties were investigated using optical absorption, vibrational and fluorescence spectra. The FT-IR spectra and Raman spectra reveal the presence of BO{sub 3}, BO{sub 4} and non-bridging oxygen's. The Judd–Ofelt intensity parameters Ω{sub λ} (λ=2, 4, 6) were determined from the spectral intensities of absorption bands. These parameters were used to calculate the radiative parameters such as radiative transition probability (A{sub R}), radiative life time (τ{sub R}) and branching ratio (β{sub r}) for various excited luminescent states of rare earth ions. The visible emission spectra for different rare earth ions were recorded by exciting the samples at different wavelengths and the decay rates for the different rare earth ions were measured. Using the emission spectra, full width half maxima (FWFM), stimulated emission cross section (σ{sup E}{sub p}) were evaluated. The nature of decay profiles of {sup 4}F{sub 9/2}, {sup 4}G{sub 5/2} and {sup 5}D{sub 0} states of Dy, Sm and Eu ions respectively are analyzed. Comparison of luminescence features of these glasses and also with those reported for different glass hosts indicates that the LLCZFB:Dy glass has strong luminescence in the visible region. - Highlights: • LLCZFB:Ln glasses are prepared with Ln: Sm, Eu and Dy. • Glasses are characterized by XRD, FTIR, Raman, absorption and emission spectra. • J–O theory is used to calculate different radiative properties. • Green, yellow and red emissions are observed. • Glasses are useful for the development

Porous Materials - Structure and Properties

DEFF Research Database (Denmark)

Nielsen, Anders

1997-01-01

The paper presents some viewpoints on the description of the pore structure and the modelling of the properties of the porous building materials. Two examples are given , where it has been possible to connect the pore structure to the properties: Shrinkage of autoclaved aerated concrete...

Analyses of structure and spectroscopic property in amorphous oxides and chalcogenides

Energy Technology Data Exchange (ETDEWEB)

Iwadate, Yasuhiko; Hattori, Takeo; Nishiyama, Shin; Fukushima, Kazuko; Yokota, Hideki [Chiba Univ. (Japan). Faculty of Engineering; Noda, Kenji; Nakazawa, Tetsuya

1998-01-01

Li{sub 2}O-TeO{sub 2} glasses studied in the present work are known to possess high densities, refractive indexes, dielectric constants, and transmittance against the lights at infrared wavelength region. In spite of their usefulness, there exists little work on the short range structure of Li{sub 2}O-TeO{sub 2} glasses analyzed by not spectroscopy but diffraction experiments. The structure of Li{sub 2}O(15mol%)-TeO{sub 2}(85mol%) and Li{sub 2}O(25mol%)-TeO{sub 2}(75mol%) glasses was analysed by X-ray diffraction in which an interpretation of the radial distribution function was discussed on the basis of the correlation method. (author)

Constraining reconnection region conditions using imaging and spectroscopic analysis of a coronal jet

Science.gov (United States)

Brannon, Sean; Kankelborg, Charles

2017-08-01

Coronal jets typically appear as thin, collimated structures in EUV and X-ray wavelengths, and are understood to be initiated by magnetic reconnection in the lower corona or upper chromosphere. Plasma that is heated and accelerated upward into coronal jets may therefore carry indirect information on conditions in the reconnection region and current sheet located at the jet base. On 2017 October 14, the Interface Region Imaging Spectrograph (IRIS) and Solar Dynamics Observatory Atmospheric Imaging Assembly (SDO/AIA) observed a series of jet eruptions originating from NOAA AR 12599. The jet structure has a length-to-width ratio that exceeds 50, and remains remarkably straight throughout its evolution. Several times during the observation bright blobs of plasma are seen to erupt upward, ascending and subsequently descending along the structure. These blobs are cotemporal with footpoint and arcade brightenings, which we believe indicates multiple episodes of reconnection at the structure base. Through imaging and spectroscopic analysis of jet and footpoint plasma we determine a number of properties, including the line-of-sight inclination, the temperature and density structure, and lift-off velocities and accelerations of jet eruptions. We use these properties to constrain the geometry of the jet structure and conditions in reconnection region.

Thermophysical and spectroscopic studies of room temperature ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate in Tritons

International Nuclear Information System (INIS)

Chaudhary, Ganga Ram; Bansal, Shafila; Mehta, S.K.; Ahluwalia, A.S.

2012-01-01

Highlights: ► Thermophysical studies of new formulations of [BMIM][PF 6 ]+TX(45,100) have been made. ► Strong intermolecular interactions between [BMIM][PF 6 ] and TX (45, 100) is observed. ► Magnitude of interactions increases with the addition of oxyethylene groups in TX. ► With rise in temperature, intermolecular interactions increases. ► Spectroscopic studies show that interactions are via aromatic rings of RTIL and TX. - Abstract: The thermophysical properties viz. density ρ, speed of sound u, and specific conductivity κ of pure room temperature ionic liquid (1-butyl-3-methylimidazolium hexafluorophosphate) and its binary formulations with Triton X-45 and Triton X-100 have been studied over the entire composition range at different temperatures (293.15 to 323.15) K. Excess molar volume V E , deviation in isentropic compressibility ΔK S , partial molar excess volume V i E , deviation in partial molar isentropic compressibility ΔK S,i , deviation in specific conductivity Δκ have also been estimated and analysed. Spectroscopic properties (IR, 1 H and 13 C NMR) of these mixtures have been investigated in order to understand the structural and interactional behaviour of formulations studied. The magnitude of interactions between the two components increases with addition of number of oxyethylene groups in Tritons and with rise in temperature. Spectroscopic measurements indicate that interactions are mainly taking place through the five member ring of room temperature ionic liquid and six member ring of Tritons.

Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

Science.gov (United States)

Frey, E. Ramsey; Sygula, Andrzej; Hammer, Nathan I.

2014-01-01

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

Spectroscopic properties of Ho{sup 3+}-doped K-Sr-Al phosphate glasses

Energy Technology Data Exchange (ETDEWEB)

Linganna, K.; Rathaiah, M.; Venkatramu, V. [Yogi Vemana University, Department of Physics, Kadapa (India); Jayasankar, C.K. [Sri Venkateswara University, Department of Physics, Tirupati (India)

2014-05-15

Trivalent holmium-doped K-Sr-Al phosphate glasses (P{sub 2}O{sub 5}-K{sub 2}O-SrO-Al{sub 2}O{sub 3}-Ho{sub 2}O{sub 3}) were prepared, and their spectroscopic properties have been evaluated using absorption, emission, and excitation measurements. The Judd-Ofelt theory has been used to derive spectral intensities of various absorption bands from measured absorption spectrum of 1.0 mol% Ho{sub 2}O{sub 3}-doped K-Sr-Al phosphate glass. The Judd-Ofelt intensity parameters (Ω{sub λ}, x 10{sup -20} cm{sup 2}) have been determined of the order of Ω{sub 2} = 11.39, Ω{sub 4} = 3.59, and Ω{sub 6} = 2.92, which in turn used to derive radiative properties such as radiative transition probability, radiative lifetime, branching ratios, etc. for excited states of Ho{sup 3+} ions. The radiative lifetimes for the {sup 5}F{sub 4}, {sup 5}S{sub 2}, and {sup 5}F{sub 5} levels of Ho{sup 3+} ions are found to be 169, 296, and 317 μs, respectively. The stimulated emission cross-section for 2.05-μm emission was calculated by the McCumber theory and found to be 9.3 x 10{sup -21} cm{sup 2}. The wavelength-dependent gain coefficient with population inversion rate has been evaluated. The results obtained in the titled glasses are discussed systematically and compared with other Ho{sup 3+}-doped systems to assess the possibility for visible and infrared device applications. (orig.)

Spectroscopic markers of the TR quaternary transition in human hemoglobin.

Science.gov (United States)

Schirò, Giorgio; Cammarata, Marco; Levantino, Matteo; Cupane, Antonio

2005-04-01

In this work, we use a sol-gel protocol to trap and compare the R and T quaternary states of both the deoxygenated (deoxyHb) and carbonmonoxide (HbCO) derivatives of human hemoglobin. The near infrared optical absorption band III and the infrared CO stretching band are used to detect the effect of quaternary structure on the spectral properties of deoxyHb and HbCO; comparison with myoglobin allows for an assessment of tertiary and quaternary contributions to the measured band shifts. The RT transition is shown to cause a blue shift of the band III by approximately 35 cm(-1) for deoxyHb and a red shift of the CO stretching band by only approximately 0.3 cm(-1) for HbCO. This clearly shows that quaternary structure changes are transmitted to the heme pocket and that effects on deoxyHb are much larger than on HbCO, at least as far as the band energies are concerned. Experiments performed in the ample temperature interval of 300-10K show that the above quaternary structure effects are "static" and do not influence the dynamic properties of the heme pocket, at least as probed by the temperature dependence of band III and of the CO stretching band. The availability of quaternary structure sensitive spectroscopic markers and the quantitative measurement of the quaternary structure contribution to band shifts will be of considerable help in the analysis of flash-photolysis experiments on hemoglobin. Moreover, it will enable one to characterize the dynamic properties of functionally relevant hemoglobin intermediates and to study the kinetics of both the T-->R and R-->T quaternary transitions through time-resolved spectroscopy.

Nanostructured rare earth doped Nb{sub 2}O{sub 5}: Structural, optical properties and their correlation with photonic applications

Energy Technology Data Exchange (ETDEWEB)

Pereira, Rafael Ramiro; Aquino, Felipe Thomaz [Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. Bandeirantes 3900, Ribeirão Preto, SP CEP 14040-901 (Brazil); Ferrier, Alban [PSL Research University, Chimie ParisTech-CNRS, Institut de Recherche de Chimie Paris, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, 75005 Paris (France); Goldner, Philippe [PSL Research University, Chimie ParisTech-CNRS, Institut de Recherche de Chimie Paris, 75005 Paris (France); Gonçalves, Rogéria R., E-mail: rrgoncalves@ffclrp.usp.br [Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. Bandeirantes 3900, Ribeirão Preto, SP CEP 14040-901 (Brazil)

2016-02-15

In the present work, we report on a systematic study on structural and spectroscopic properties Eu{sup 3+} and Er{sup 3+}-doped Nb{sub 2}O{sub 5} prepared by sol–gel method. The Eu{sup 3+} ions were used as structural probe to determine the symmetry sites occupied by lanthanide ions. The Eu{sup 3+}-doped Nb{sub 2}O{sub 5} nanocrystalline powders were annealed at different temperatures to verify how the different Nb{sub 2}O{sub 5} crystalline phases affect the structure and the luminescence properties. Er{sup 3+}-doped Nb{sub 2}O{sub 5} was prepared showing an intense NIR luminescence, and, visible luminescence on the green and red, deriving from upconversion process. The synthetized materials can find widespread applicability in photonics as red luminophor for white LED (with tricolor), optical amplifiers and upconverter materials. - Highlights: • Vis and NIR emission from nanostructured lanthanide doped Nb{sub 2}O{sub 5}. • Eu{sup 3+}-doped Nb{sub 2}O{sub 5} as Red luminophor. • Multicolor tunability of intense upconversion emission from lanthanide doped Nb{sub 2}O{sub 5}. • Potential application as biological markers. • Broad band NIR emission.

Comprehensive studies of structural, electronic and magnetic properties of Zn0.95Co0.05O nanopowders

International Nuclear Information System (INIS)

Radisavljević, Ivana; Novaković, Nikola; Matović, Branko; Paunović, Novica; Medić, Mirjana; Bundaleski, Nenad; Andrić, Velibor; Teodoro, Orlando M.N.D.

2016-01-01

Highlights: • Zn 0.95 Co 0.05 O nanopowders are characterized by high structural order. • Co atoms show no tendency for Co–Co clustering and Co–Ov complexes formation. • Co–O–Co clustering along the c-axis has not lead to ferromagnetic order. • XMCD provides no evidence of magnetic polarization of O 2p and Co 3d states. - Abstract: X-ray absorption (XANES, EXAFS, XMCD) and photoelectron (XPS) spectroscopic techniques were employed to study local structural, electronic and magnetic properties of Zn 0.95 Co 0.05 O nanopowders. The substitutional Co 2+ ions are incorporated in ZnO lattice at regular Zn sites and the sample is characterized by high structural order. There was no sign of ferromagnetic ordering of Co magnetic moments and the sample is in paramagnetic state at all temperatures down to 5 K. The possible connection of the structural defects with the absence of ferromagnetism is discussed on the basis of theoretical calculations of the O K-edge absorption spectra.

FT-IR spectroscopic studies of protein secondary structures for breast cancer diagnosis

International Nuclear Information System (INIS)

Karamancheva, I; Simonova, D.; Milev, A.

2013-01-01

Full text: Roughly 14 million new cancer cases and 8 million cancer deaths have occurred worldwide in 2012. At least 30 % of all cancer cases and 40 % of the cancer deaths should be avoided by improving the early detection. Fourier transform infrared (FT-IR) spectroscopy has shown many advantages as a tool for the detection of cancer over the traditional methods such as histopathological analysis, X-ray transmission, ultrasonic and computer tomography techniques. With the aim to establish the FT-IR spectroscopy as an alternative method for the diagnosis of human cancers, we have made several studies to examine in details the spectroscopic properties of normal and carcinomatous tissues. Human breast tissues were obtained immediately after surgical breast resection with the informed patient's consent. In our studies we made extensive use of Fourier self-deconvolution, second-order derivatization, difference spectra, curve-fitting procedures and quantitative determinations according to Beer's law. Cancer is a multi-step process. Characteristic differences in both the frequencies and the intensity ratios of several bands have been revealed. Considerable differences have been found in the spectral patterns. The most important and informative region in the mid-IR for determination of protein secondary structure is the amide I and amide II region. The bands between 1730 and 1600 cm -1 are highly sensitive to conformational changes. Considerable changes were observed in the A1735/A1652 absorbance ratio, which provides a measure for the content of a- helix and P-sheet domains. Our investigations have shown that the major biomarker peaks are in the amide I and amide II regions. In the so called 'fingerprint region' many molecular constituents such as lipids, phospholipids, proteins, DNA and RNA, carbohydrates and metabolites may overlap and the quantitative interpretation is impossible. The spectrum may therefore reflect only the average biochemical composition.; key words

Steady-state fluorescence and phosphorescence spectroscopic studies of bacterial luciferase tryptophan mutants.

Science.gov (United States)

Li, Z; Meighen, E A

1994-09-01

Bacterial luciferase, which catalyzes the bioluminescence reaction in luminous bacteria, consists of two nonidentical polypeptides, α and β. Eight mutants of luciferase with each of the tryptophans replaced by tyrosine were generated by site-directed mutagenesis and purified to homogeneity. The steady-state tryptophan fluorescence and low-temperature phosphorescence spectroscopic properties of these mutants were characterized. In some instances, mutation of only a single tryptophan residue resulted in large spectral changes. The tryptophan residues conserved in both the α and the β subunits exhibited distinct fluorescence emission properties, suggesting that these tryptophans have different local enviroments. The low-temperature phosphorescence data suggest that the tryptophans conserved in bot the α and the β subunits are not located at the subunit interface and/or involved in subunit interactions. The differences in the spectral properties of the mutants have provided useful information on the local environment of the individual tryptophan residues as well as on the quaternary structure of the protein.

The HITRAN 2008 molecular spectroscopic database

International Nuclear Information System (INIS)

Rothman, L.S.; Gordon, I.E.; Barbe, A.; Benner, D.Chris; Bernath, P.F.; Birk, M.; Boudon, V.; Brown, L.R.; Campargue, A.; Champion, J.-P.; Chance, K.; Coudert, L.H.; Dana, V.; Devi, V.M.; Fally, S.; Flaud, J.-M.

2009-01-01

This paper describes the status of the 2008 edition of the HITRAN molecular spectroscopic database. The new edition is the first official public release since the 2004 edition, although a number of crucial updates had been made available online since 2004. The HITRAN compilation consists of several components that serve as input for radiative-transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e. spectra in which the individual lines are not resolved; individual line parameters and absorption cross-sections for bands in the ultraviolet; refractive indices of aerosols, tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 42 molecules including many of their isotopologues.

Optical and spectroscopic properties of neodymium doped cadmium-sodium borate glasses

Science.gov (United States)

Mohan, Shaweta; Thind, Kulwant Singh

2017-10-01

Neodymium doped cadmium sodium borate glasses having composition xCdO-(40-x) Na2CO3-59.5H3BO3-0.5Nd2O3; x = 10, 20 and 30 mol% were prepared by conventional melt-quenching technique. X-ray diffraction studies confirmed the amorphous nature of the prepared glasses. Conventional methods were used to determine the physical properties such as density, molar volume, refractive index, and rare earth ion concentration. The Judd-Ofelt theory was applied on the optical absorption spectra of the glasses to evaluate the three phenomenological intensity parameters Ω2, Ω4 and Ω6. The calculated intensity parameters were further used to predict the radiative transition probability (A), radiative lifetime (τR) and branching ratio (βR) for the various fluorescent levels of Nd3+ ion in the prepared glass series. The effect of the compositional changes on the spectroscopic characteristics of Nd3+ ions have been studied and reported. The value of Ω2 is found to decrease with the decrease in the sodium content and the corresponding increase in the cadmium content. This can be ascribed to the changes in the asymmetry of the ligand field at the rare earth ion site and the change in rare earth oxygen (RE-O) covalency. Florescence spectra has been used to determine the peak wavelength (λp), effective line widths (Δλeff) and stimulated emission cross-section (σp) for the 4F3/2 → 4I9/2,4I11/2,4I13/2 transitions of the Nd3+ ion. The reasonably higher values of branching ratios and stimulated emission cross-section for the prepared glasses points towards the efficacy of these glasses as laser host materials. However, the glass with more sodium content is found to show better lasing properties.

The Redshift Evolution of Rest-UV Spectroscopic Properties in Lyman-break Galaxies at z ∼ 2–4

Science.gov (United States)

Du, Xinnan; Shapley, Alice E.; Reddy, Naveen A.; Jones, Tucker; Stark, Daniel P.; Steidel, Charles C.; Strom, Allison L.; Rudie, Gwen C.; Erb, Dawn K.; Ellis, Richard S.; Pettini, Max

2018-06-01

We present the first comprehensive evolutionary analysis of the rest-frame UV spectroscopic properties of star-forming galaxies at z ∼ 2–4. We match samples at different redshifts in UV luminosity and stellar mass, and perform systematic measurements of spectral features and stellar population modeling. By creating composite spectra grouped according to Lyα equivalent width (EW) and various galaxy properties, we study the evolutionary trends among Lyα, low- and high-ionization interstellar (LIS and HIS) absorption features, and integrated galaxy properties. We also examine the redshift evolution of Lyα and LIS absorption kinematics, and fine-structure emission EWs. The connections among the strengths of Lyα, LIS lines, and dust extinction are redshift independent, as is the decoupling of the Lyα and HIS line strengths, and the bulk outflow kinematics as traced by the LIS lines. Stronger Lyα emission is observed at higher redshift at fixed UV luminosity, stellar mass, SFR, and age. Much of this variation in the average Lyα strength with redshift, and the variation in Lyα strength at fixed redshift, can be explained in terms of variations in the neutral gas covering fraction and/or dust content in the ISM and CGM. However, based on the connection between Lyα and C III] emission strengths, we additionally find evidence for variations in the intrinsic production rate of Lyα photons at the highest Lyα EWs. The challenge now is to understand the observed evolution of the neutral gas covering fraction and dust extinction within a coherent model for galaxy formation, and make robust predictions for the escape of ionizing radiation at z > 6.

Evolution of the electronic structure and physical properties of Fe2MeAl (Me = Ti, V, Cr) Heusler alloys

International Nuclear Information System (INIS)

Shreder, E; Streltsov, S V; Svyazhin, A; Makhnev, A; Marchenkov, V V; Lukoyanov, A; Weber, H W

2008-01-01

We present the results of experiments on the optical, electrical and magnetic properties and electronic structure and optical spectrum calculations of the Heusler alloys Fe 2 TiAl, Fe 2 VAl and Fe 2 CrAl. We find that the drastic transformation of the band spectrum, especially near the Fermi level, when replacing the Me element (Me = Ti, V, Cr), is accompanied by a significant change in the electrical and optical properties. The electrical and optical properties of Fe 2 TiAl are typical for metals. The abnormal behavior of the electrical resistivity and the optical properties in the infrared range for Fe 2 VAl and Fe 2 CrAl are determined by electronic states at the Fermi level. Both the optical spectroscopic measurements and the theoretical calculations demonstrate the presence of low-energy gaps in the band spectrum of the Heusler alloys. In addition, we demonstrate that the formation of Fe clusters may be responsible for the large enhancement of the total magnetic moment in Fe 2 CrAl

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

Science.gov (United States)

İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.

Structure, processing, and properties of potatoes

Science.gov (United States)

Lloyd, Isabel K.; Kolos, Kimberly R.; Menegaux, Edmond C.; Luo, Huy; McCuen, Richard H.; Regan, Thomas M.

1992-06-01

The objective of this experiment and lesson intended for high school students in an engineering or materials science course or college freshmen is to demonstrate the relation between processing, structure, and thermodynamic and physical properties. The specific objectives are to show the effect of structure and structural changes on thermodynamic properties (specific heat) and physical properties (compressive strength); to illustrate the first law of thermodynamics; to compare boiling a potato in water with cooking it in a microwave in terms of the rate of structural change and the energy consumed to 'process' the potato; and to demonstrate compression testing.

Structure, processing, and properties of potatoes

Science.gov (United States)

Lloyd, Isabel K.; Kolos, Kimberly R.; Menegaux, Edmond C.; Luo, Huy; Mccuen, Richard H.; Regan, Thomas M.

1992-01-01

The objective of this experiment and lesson intended for high school students in an engineering or materials science course or college freshmen is to demonstrate the relation between processing, structure, and thermodynamic and physical properties. The specific objectives are to show the effect of structure and structural changes on thermodynamic properties (specific heat) and physical properties (compressive strength); to illustrate the first law of thermodynamics; to compare boiling a potato in water with cooking it in a microwave in terms of the rate of structural change and the energy consumed to 'process' the potato; and to demonstrate compression testing.

THE CANDIDATE CLUSTER AND PROTOCLUSTER CATALOG (CCPC). II. SPECTROSCOPICALLY IDENTIFIED STRUCTURES SPANNING 2 <  z  < 6.6

Energy Technology Data Exchange (ETDEWEB)

Franck, J. R.; McGaugh, S. S. [Case Western Reserve University, 10900 Euclid Ave., Cleveland, OH 44106 (United States)

2016-12-10

The Candidate Cluster and Protocluster Catalog (CCPC) is a list of objects at redshifts z  > 2 composed of galaxies with spectroscopically confirmed redshifts that are coincident on the sky and in redshift. These protoclusters are identified by searching for groups in volumes corresponding to the expected size of the most massive protoclusters at these redshifts. In CCPC1 we identified 43 candidate protoclusters among 14,000 galaxies between 2.74 <  z  < 3.71. Here we expand our search to more than 40,000 galaxies with spectroscopic redshifts z  > 2.00, resulting in an additional 173 candidate structures. The most significant of these are 36 protoclusters with overdensities δ {sub gal} > 7. We also identify three large proto-supercluster candidates containing multiple protoclusters at z  = 2.3, 3.5 and z  = 6.56. Eight candidates with N  ≥ 10 galaxies are found at redshifts z  > 4.0. The last system in the catalog is the most distant spectroscopic protocluster candidate known to date at z  = 6.56.

Spectroscopic and ultrasonic investigations on structural characterization of borate glass specimen doped with transition metal ions.

Science.gov (United States)

Sathish, K; Thirumaran, S

2015-08-05

The present work describes the glass samples of composition (x% V₂O₅-(80-x)% B₂O₃-20% Na₂CO₃) VBS glass system and (x%MnO₂-(80-x)% B₂O₃-20% Na₂CO₃) in MBS glass system with mol% ranging from x=3, 6, 9, 12, 15 and 18 in steps of 3 mol% are prepared by melt quenching technique. For these prepared glass systems, sound velocity (longitudinal and shear velocities) and density have been measured. The sound velocity (longitudinal and shear) was measured by using pulse-echo technique at 5 MHz. The XRD study was carried to out to ascertain the amorphous nature of the glass specimen. Using these measured values, the elastic moduli, Poisson's ratio, Debye temperature, acoustic impedance and thermal expansion coefficient of the two glass systems were evaluated. The elastic and mechanical properties of the prepared glass systems are analyzed from ultrasonic study and the structural characterization from spectroscopic study. The effects due to the doping of transition metal ions with borate have been discussed. In the V₂O₅ doped glass system,(VBS glass system) the sound velocity, density and elastic moduli, steeply increases after 12 mol% comparatively with MnO₂ doped glass system (VBS glass system). The present study critically observes the doping of V₂O₅ with borate enhances the strengthening of network linkage and hardening of the glassy network structure than MnO₂. The IR spectral analysis reveals depolymerization of the borate network and conversion of BO₃ or BO4 units with the formation of non-bridging oxygen. The FTIR spectral studies confirm the presence of various functional groups of the sample. FTIR spectrum of sample exhibits broad absorption bands indicating the wide distribution of borate structural units. The effect of Na₂CO₃, V₂O₅ and MnO₂ contents on the structures of borate glass is evaluated from the FTIR spectra. The topological aspects of the prepared glass samples are exhaustively reported from SEM micrographs

Influence of doping fluorine on the structural, surface morphological and optical properties of CdO films

Energy Technology Data Exchange (ETDEWEB)

Aydogu, S.; Cabuk, G. [Dumlupinar University, Department of Physics, Faculty of Science and Art, Kutahya (Turkey); Coban, M.B. [Balikesir University, Department of Physics, Faculty of Science and Art, Balikesir (Turkey)

2017-06-15

CdO and CdO:F films were prepared by ultrasonic spray pyrolysis method on glass substrates at temperature of 250 ± 5 C. The structural and optical properties of pure and fluorine doped CdO films were characterized by XRD measurements and UV-VIS spectra, respectively. X-ray diffraction patterns show that the films have the polycrystalline structure with preferred orientation along (111) plane. Scherrer Method and Williamson Hall Method were used for calculating of the crystalline grains and strains of films. It is observed that the films at 8% F doped has better crystallinity level, and F doping decreases the defects in CdO films and improves crystallite quality. By UV-VIS spectra, it is revealed that the film with 8% F doped has a high transmittance about 65% in the visible region together with a direct band gap of 2.70 eV. Thicknesses, refractive indices and extinction coefficient values are determined by spectroscopic ellipsometry technique using Cauchy-Urbach model. (orig.)

Multiple spectroscopic studies of the structural conformational changes of human serum albumin—Essential oil based nanoemulsions conjugates

International Nuclear Information System (INIS)

Sekar, Gajalakshmi; Sugumar, Saranya; Mukherjee, Amitava; Chandrasekaran, Natarajan

2015-01-01

Nanoemulsions have numerous biomedical applications. For the first time, we have investigated the effects of orange and eucalyptus essential oil based nanoemulsions towards the structural aspect of human serum albumin (HSA). Quenching effect of nanoemulsion against the intrinsic fluorescence potential of tryptophan and tyrosine residues were evidenced from the fluorescence spectroscopic analysis. Static quenching mechanism was found to lead the binding of HSA–nanoemulsion systems. Synchronous and three dimensional spectroscopic studies have revealed the possible changes to the aromatic environment of HSA by the nanoemulsion. UV–Visible spectroscopic studies have confirmed the existence of the ground state complex formation between HSA and the surface of nanoemulsions by exhibiting the hyper-chromic effect in a concentration dependant manner. FTIR spectroscopy revealed the slight alteration in the Amide I, II and III bands of HSA after interaction. FT-Raman spectroscopy showed the decrease in the Raman intensity of the aromatic amino acid residues and shift in the amide bands of HSA upon binding with the nanoemulsion. Dichoric band obtained from the far UV-CD spectra at 208 and 222 nm of HSA showed the corresponding decrease in the alpha-helical contents upon interaction with nanoemulsions. Near UV-CD spectra also showed the prominent changes in the aromatic positions of the amino acid residues of HSA on binding with nanoemulsions. The above study has extrapolated the side effect analysis of the nanoemulsions in pharmaceutical applications in vitro in reference to their interaction with serum proteins. - Highlights: • Orange and eucalyptus oil based nanoemulsions were formulated and characterized. • UV–Visible spectroscopy confirmed the ground state complex formation. • Fluorescence spectroscopy confirmed the molecular conformational changes. • FTIR spectroscopy deep-rooted the alteration in the amide bands of HSA. • FT-Raman spectroscopy established

Multiple spectroscopic studies of the structural conformational changes of human serum albumin—Essential oil based nanoemulsions conjugates

Energy Technology Data Exchange (ETDEWEB)

Sekar, Gajalakshmi; Sugumar, Saranya; Mukherjee, Amitava; Chandrasekaran, Natarajan, E-mail: nchandra40@hotmail.com

2015-05-15

Nanoemulsions have numerous biomedical applications. For the first time, we have investigated the effects of orange and eucalyptus essential oil based nanoemulsions towards the structural aspect of human serum albumin (HSA). Quenching effect of nanoemulsion against the intrinsic fluorescence potential of tryptophan and tyrosine residues were evidenced from the fluorescence spectroscopic analysis. Static quenching mechanism was found to lead the binding of HSA–nanoemulsion systems. Synchronous and three dimensional spectroscopic studies have revealed the possible changes to the aromatic environment of HSA by the nanoemulsion. UV–Visible spectroscopic studies have confirmed the existence of the ground state complex formation between HSA and the surface of nanoemulsions by exhibiting the hyper-chromic effect in a concentration dependant manner. FTIR spectroscopy revealed the slight alteration in the Amide I, II and III bands of HSA after interaction. FT-Raman spectroscopy showed the decrease in the Raman intensity of the aromatic amino acid residues and shift in the amide bands of HSA upon binding with the nanoemulsion. Dichoric band obtained from the far UV-CD spectra at 208 and 222 nm of HSA showed the corresponding decrease in the alpha-helical contents upon interaction with nanoemulsions. Near UV-CD spectra also showed the prominent changes in the aromatic positions of the amino acid residues of HSA on binding with nanoemulsions. The above study has extrapolated the side effect analysis of the nanoemulsions in pharmaceutical applications in vitro in reference to their interaction with serum proteins. - Highlights: • Orange and eucalyptus oil based nanoemulsions were formulated and characterized. • UV–Visible spectroscopy confirmed the ground state complex formation. • Fluorescence spectroscopy confirmed the molecular conformational changes. • FTIR spectroscopy deep-rooted the alteration in the amide bands of HSA. • FT-Raman spectroscopy established

Exploration of spectroscopic properties of solvated tris(thenoyltrifluoroacetonate)(2,2′-bipyridine)europium(III)red hybrid organic complex for solution processed OLEDs and displays

International Nuclear Information System (INIS)

Chitnis, Dipti; Thejokalyani, N.; Dhoble, S.J.

2017-01-01

In order to explore the spectroscopic properties of a novel europium activated hybrid organic tris(thenoyltrifluoroacetonate)(2,2′-bipyridine)europium(III), Eu(TTA) 3 bipy phosphor in various solvents at different pH and molar concentrations, UV–vis optical absorption and photoluminescence spectra were carried out. With a variation in the solvent from basic (chloroform, toluene, tetrahydrofuran) to acidic (acetic acid, formic acid) media, staggering differences in optical absorptions and optical densities were noticed with hypsochromic shift in the absorption peaks. The optical density was found to be maximum for the complex with pH= 7.0 and the intensity as well as optical density gradually decreased when pH is lowered to 6.0 or raised to 8.0 (at an interval of 0.5), proving that the complex is pH sensitive. It's optical energy gap and stokes shift values in various organic solvents were also calculated on the basis of Lippert-Mataga plot. The exploration of spectroscopic properties of solvated Eu(TTA) 3 bipy complex demonstrates its prospective for solution processed OLEDs and display devices. - Graphical abstract: Pictorial depiction of photoluminescence in solvated Eu(TTA) 3 bipy complex under UV light.

A Comparison of Modifications Induced by Li3+ and Ag14+ Ion Beam in Spectroscopic Properties of Bismuth Alumino-Borosilicate Glass Thin Films

Directory of Open Access Journals (Sweden)

Ravneet Kaur

2013-01-01

Full Text Available Ion irradiation effects on the glass network and structural units have been studied by irradiating borosilicate glass thin film samples with 50 MeV Li3+ and 180 MeV Ag14+ swift heavy ions (SHI at different fluence rates ranging from 1012 ions/cm2 to 1014 ions/cm2. Glass of the composition (65-x Bi2O3-10Al2O3-(65-y B2O3-25SiO2 (x = 45, 40; y = 20, 25 has been prepared by melt quench technique. To study the effects of ionizing radiation, the glass thin films have been prepared from these glasses and characterized using XRD, FTIR, and UV-Vis spectroscopic techniques. IR spectra are used to study the structural arrangements in the glass before and after irradiation. The values of optical band gap, Urbach energy, and refractive index have been calculated from the UV-Vis measurements. The variation in optical parameters with increasing Bi2O3 content has been analyzed and discussed in terms of changes occurring in the glass network. A comparative study of the influence of Li3+ ion beam on structural and optical properties of the either glass system with Ag14+ ion is done. The results have been explained in the light of the interaction that SHI undergo on entering the material.

Probing the structure, stability and hydrogen storage properties of calcium dodecahydro-closo-dodecaborate

International Nuclear Information System (INIS)

Stavila, Vitalie; Her, Jae-Hyuk; Zhou Wei; Hwang, Son-Jong; Kim, Chul; Ottley, Leigh Anna M.; Udovic, Terrence J.

2010-01-01

Calcium borohydride can reversibly store up to 9.6 wt% hydrogen; however, the material displays poor cyclability, generally associated with the formation of stable intermediate species. In an effort to understand the role of such intermediates on the hydrogen storage properties of Ca(BH 4 ) 2 , calcium dodecahydro-closo-dodecaborate was isolated and characterized by diffraction and spectroscopic techniques. The crystal structure of CaB 12 H 12 was determined from powder XRD data and confirmed by DFT and neutron vibrational spectroscopy studies. Attempts to dehydrogenate/hydrogenate mixtures of CaB 12 H 12 and CaH 2 were made under conditions known to favor partial reversibility in calcium borohydride. However, up to 670 K no notable formation of Ca(BH 4 ) 2 (during hydrogenation) or CaB 6 (during dehydrogenation) occurred. It was demonstrated that the stability of CaB 12 H 12 can be significantly altered using CaH 2 as a destabilizing agent to favor the hydrogen release. - Graphical abstract: Calcium dodecahydro-closo-dodecaborate, CaB 12 H 12 (1), was isolated by dehydration/desolvation of [Ca(H 2 O) 7 ][B 12 H 12 ].H 2 O (2) or [Ca(H 2 O) 5 (MeCN) 2 ][B 12 H 12 ] (3). The crystal structure of 1 was determined by powder X-ray diffraction and confirmed by neutron vibrational spectroscopy and first-principles calculations. Hydrogen storage properties of 1 in the presence of calcium hydride were elucidated.

Spectroscopic characterization of III-V semiconductor nanomaterials

Science.gov (United States)

Crankshaw, Shanna Marie

through a novel spectroscopic technique first formulated for the rather different purpose of dispersion engineering for slow-light schemes. The frequency-resolved technique combined with the unusual (110) quantum wells in a furthermore atypical waveguide experimental geometry has revealed fascinating behavior of electron spin splitting which points to the possibility of optically orienting electron spins with linearly polarized light---an experimental result supporting a theoretical description of the phenomenon itself only a few years old. Lastly, to explore a space of further-restricted dimensionality, the final chapters describe InP semiconductor nanowires with dimensions small enough to be considered truly one-dimensional. Like the bulk GaAs of the first few chapters, the InP nanowires here crystallize in a wurtzite structure. In the InP nanowire case, though, the experimental techniques explored for characterization are temperature-dependent time-integrated photoluminescence at the single-wire level (including samples with InAsP insertions) and time-resolved photoluminescence at the ensemble level. The carrier dynamics revealed through these time-resolved studies are the first of their kind for wurtzite InP nanowires. The chapters are thus ordered as a progression from three (bulk), to two (quantum well), to one (nanowire), to zero dimensions (axially-structured nanowire), with the uniting theme the emphasis on connecting the semiconductor nanomaterials' crystallinity to its exhibited properties by relevant experimental spectroscopic techniques, whether these are standard methods or effectively invented for the case at hand.

TiN{sub x}O{sub y}/TiN dielectric contrasts obtained by ion implantation of O{sub 2}{sup +}; structural, optical and electrical properties

Energy Technology Data Exchange (ETDEWEB)

Punzon Quijorna, E; Torres Costa, V; Climent, A; Manso Silvan, M [Departamento de Fisica Aplicada. Universidad Autonoma de Madrid, 28049 Madrid (Spain); Agullo-Rueda, F; Herrero Fernandez, P [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain); Rossi, F [Institute for Health and Consumer Protection, Joint Research Center, 21020 Ispra (Vatican City State, Holy See) (Italy)

2011-06-15

The properties of TiN can be gradually transformed by O{sub 2}{sup +} implantations in the 10-40 keV range and fluences in the 5 x 10{sup 13}-5 x 10{sup 16} cm{sup -2} range. The resulting structure consists of shallow TiN{sub x}O{sub y}(TiNO)/TiN contrasts with increased resistivity on the top layer. In fact, oxygen actively replaces nitrogen in the implanted TiN region as illustrated by Rutherford backscattering spectrometry. N substitutions and vacancies in the lattice induce structural distortions and strain generation as illustrated by x-ray diffraction, high resolution transmission electron microscopy and Raman spectroscopy. The influence of these modifications in the optical and electrical properties was characterized by spectroscopic ellipsometry and four probe resistivity measurements. The proposed process, especially at the lower energy, is liable to help in the creation of electrical/photonic structures based in shallow TiNO/TiN electric/dielectric contrasts.

Molecular Organization Induced Anisotropic Properties of Perylene - Silica Hybrid Nanoparticles.

Science.gov (United States)

Sriramulu, Deepa; Turaga, Shuvan Prashant; Bettiol, Andrew Anthony; Valiyaveettil, Suresh

2017-08-10

Optically active silica nanoparticles are interesting owing to high stability and easy accessibility. Unlike previous reports on dye loaded silica particles, here we address an important question on how optical properties are dependent on the aggregation-induced segregation of perylene molecules inside and outside the silica nanoparticles. Three differentially functionalized fluorescent perylene - silica hybrid nanoparticles are prepared from appropriate ratios of perylene derivatives and tetraethyl orthosilicate (TEOS) and investigated the structure property correlation (P-ST, P-NP and P-SF). The particles differ from each other on the distribution, organization and intermolecular interaction of perylene inside or outside the silica matrix. Structure and morphology of all hybrid nanoparticles were characterized using a range of techniques such as electron microscope, optical spectroscopic measurements and thermal analysis. The organizations of perylene in three different silica nanoparticles were explored using steady-state fluorescence, fluorescence anisotropy, lifetime measurements and solid state polarized spectroscopic studies. The interactions and changes in optical properties of the silica nanoparticles in presence of different amines were tested and quantified both in solution and in vapor phase using fluorescence quenching studies. The synthesized materials can be regenerated after washing with water and reused for sensing of amines.

A specific interdomain interaction preserves the structural and binding properties of the ModA protein from the phytopathogen Xanthomonas citri domain interaction and transport in ModA.

Science.gov (United States)

Santacruz-Perez, Carolina; Pegos, Vanessa Rodrigues; Honorato, Rodrigo V; Verli, Hugo; Lindahl, Erik; Barbosa, João Alexandre Ribeiro Gonçalves; Balan, Andrea

2013-11-01

The periplasmic-binding proteins in ATP-binding cassette systems (ABC Transporters) are responsible for the capture and delivery of ligands to their specific transporters, triggering a series of ATP-driven conformational changes that leads to the transport of the ligand. Structurally consisting of two lobes, the proteins change conformation after interaction with the ligand. The structure of the molybdate-binding protein (ModA) from Xanthomonas citri, bound to molybdate, was previously solved by our group and an interdomain interaction, mediated by a salt bridge between K127 and D59, apparently supports the binding properties and keeps the domains closed. To determinate the importance of this interaction, we built two ModA mutants, K127S and D59A, and analysed their functional and structural properties. Based on a set of spectroscopic experiments, crystallisation trials, structure determination and molecular dynamics (MD) simulations, we showed that the salt bridge is essential to maintain the structure and binding properties. Additionally, the MD simulations revealed that this mutant adopted a more compact structure that packed down the ligand-binding pocket. From the closed bound to open structure, the positioning of the helices forming the dipole and the salt bridge are essential to induce an intermediate state. Copyright © 2013 Elsevier Inc. All rights reserved.

The Synthesis and Luminescence-spectroscopic Properties of Fluorescent Condensation Polymers

Science.gov (United States)

Barashkov, Nikolai N.

1985-07-01

The results of studies on the synthesis of polycondensation phosphorus-containing aliphatic and aromatic polymers as well as the products of polymer-analogue transformations with phosphorus-groups in the side chain are examined. The light absorption and luminescent properties of the polymers obtained and of model compounds having an analogous structure are discussed. The bibliography includes 108 references.

Probing of O2 vacancy defects and correlated magnetic, electrical and photoresponse properties in indium-tin oxide nanostructures by spectroscopic techniques

Science.gov (United States)

Ghosh, Shyamsundar; Dev, Bhupendra Nath

2018-05-01

Indium-tin oxide (ITO) 1D nanostructures with tunable morphologies i.e. nanorods, nanocombs and nanowires are grown on c-axis (0 0 0 1) sapphire (Al2O3) substrate in oxygen deficient atmosphere through pulsed laser deposition (PLD) technique and the effect of oxygen vacancies on optical, electrical, magnetic and photoresponse properties is investigated using spectroscopic methods. ITO nanostructures are found to be enriched with significant oxygen vacancy defects as evident from X-ray photoelectron and Raman spectroscopic analysis. Photoluminescence spectra exhibited intense mid-band blue emission at wavelength of region of 400-450 nm due to the electronic transition from conduction band maxima (CBM) to the singly ionized oxygen-vacancy (VO+) defect level within the band-gap. Interestingly, ITO nanostructures exhibited significant room-temperature ferromagnetism (RTFM) and the magnetic moment found proportional to concentration of VO+ defects which indicates VO+ defects are mainly responsible for the observed RTFM in nanostructures. ITO nanowires being enriched with more VO+ defects exhibited strongest RTFM as compared to other morphologies. Current voltage (I-V) characteristics of ITO nanostructures showed an enhancement of current under UV light as compared to dark which indicates such 1D nanostructure can be used as photovoltaic material. Hence, the study shows that there is ample opportunity to tailor the properties of ITOs through proper defect engineering's and such photosensitive ferromagnetic semiconductors might be promising for spintronic and photovoltaic applications.

Understanding the doping effects on the structural and electrical properties of ultrathin carbon nanotube networks

International Nuclear Information System (INIS)

Zhou, Ying; Shimada, Satoru; Azumi, Reiko; Saito, Takeshi

2015-01-01

Similar to other semiconductor technology, doping of carbon nanotube (CNT) thin film is of great significance for performance improvement or modification. However, it still remains a challenge to seek a stable and effective dopant. In this paper, we unitize several spectroscopic techniques and electrical characterizations under various conditions to investigate the effects of typical dopants and related methods. Nitric acid (HNO 3 ) solution, I 2 vapor, and CuI nanoparticles are used to modify a series of ultrathin CNT networks. Although efficient charge transfer is achieved initially after doping, HNO 3 is not applicable because it suffers from severe reliability problems in structural and electrical properties, and it also causes a number of undesired structural defects. I 2 vapor doping at 150 °C can form some stable C-I bonding structures, resulting in relatively more stable but less efficient electrical performances. CuI nanoparticles seem to be an ideal dopant. Photonic curing enables the manipulation of CuI, which not only results in the construction of novel CNT-CuI hybrid structures but also encourages the deepest level of charge transfer doping. The excellent reliability as well as processing feasibility identify the bright perspective of CNT-CuI hybrid film for practical applications

Understanding the doping effects on the structural and electrical properties of ultrathin carbon nanotube networks

Energy Technology Data Exchange (ETDEWEB)

Zhou, Ying, E-mail: y-shuu@aist.go.jp; Shimada, Satoru; Azumi, Reiko [Electronics and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, 305-8565 Tsukuba (Japan); Saito, Takeshi [Nanomaterials Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, 305-8565 Tsukuba (Japan)

2015-12-07

Similar to other semiconductor technology, doping of carbon nanotube (CNT) thin film is of great significance for performance improvement or modification. However, it still remains a challenge to seek a stable and effective dopant. In this paper, we unitize several spectroscopic techniques and electrical characterizations under various conditions to investigate the effects of typical dopants and related methods. Nitric acid (HNO{sub 3}) solution, I{sub 2} vapor, and CuI nanoparticles are used to modify a series of ultrathin CNT networks. Although efficient charge transfer is achieved initially after doping, HNO{sub 3} is not applicable because it suffers from severe reliability problems in structural and electrical properties, and it also causes a number of undesired structural defects. I{sub 2} vapor doping at 150 °C can form some stable C-I bonding structures, resulting in relatively more stable but less efficient electrical performances. CuI nanoparticles seem to be an ideal dopant. Photonic curing enables the manipulation of CuI, which not only results in the construction of novel CNT-CuI hybrid structures but also encourages the deepest level of charge transfer doping. The excellent reliability as well as processing feasibility identify the bright perspective of CNT-CuI hybrid film for practical applications.

Structural, thermal, dielectric spectroscopic and AC impedance properties of SiC nanoparticles doped PVK/PVC blend

Science.gov (United States)

Alghunaim, Naziha Suliman

2018-06-01

Nanocomposite films based on poly (N-vinylcarbazole)/polyvinylchloride (PVK/PVC) blend doped with different concentrations of Silicon Carbide (SiC) nanoparticles have been prepared. The X-ray diffraction, Ultra violet-visible spectroscopy, thermogravimetric analysis and electrical spectroscopic has been used to characterize these nanocomposites. The X-ray analysis confirms the semi-crystalline nature of the films. The intensity of the main X-ray peak is decreased due to the interaction between the PVK/PVC and SiC. The main SiC peaks are absent due to complete dissolution of SiC in polymeric matrices. The UV-Vis spectra indicated that the band gap optical energy is affected by adding SiC nanoparticles because the charges transfer complexes between PVK/PVC with amount of SiC. The thermal stability is improved and the estimated values of ε‧ and ε″ are increased with increasing for SiC content due to the free charge carriers which in turn increase the ionic conductivity of the doped samples. The plots of tan δ with frequency are studied. A single peak from the plot between tan δ and Log (f) is appeared and shifted towards the higher frequency confirmed the presence of relaxing dipoles moment.

Spectroscopic characterization of manganese-doped alkaline earth

Indian Academy of Sciences (India)

The intensity and frequency variations for the characteristic phosphate group vibrations have been correlated with the changes of the structural units present in these glasses. Depolymerization of the phosphate chains in all the glasses is observed with replacement of alkaline earth content by spectroscopic studies.

Semiempirical studies of atomic structure

International Nuclear Information System (INIS)

Curtis, L.J.

1992-01-01

The energy level structure, transition probabilities, and general spectroscopic properties of highly ionized many-electron systems are studied through the combined use of sensitive semiempirical data systematizations, selected precision experimental measurements, and specialized theoretical computations. Measurements are made primarily through the use of fast ion beam excitation methods, which are combined with available data from laser-and tokamak-produced plasmas, astrophysical sources, and conventional light sources. The experimental studies are strengthened through large-scale ab initio calculations. Typical examples are the following: lifetime measurements in the neon isoelectronic sequence; multiplexed decay curve measurements of Li-like Si XII; and isoelectronic specification of intershell resonance and intercombination decay rates using measured transition probabilities and spectroscopically determined singlet-mixing amplitudes

Spectroscopic and electrochemical characterization of nanostructured optically transparent carbon electrodes.

Science.gov (United States)

Benavidez, Tomás E; Garcia, Carlos D

2013-07-01

The present paper describes the results related to the optical and electrochemical characterization of thin carbon films fabricated by spin coating and pyrolysis of AZ P4330-RS photoresist. The goal of this paper is to provide comprehensive information allowing for the rational selection of the conditions to fabricate optically transparent carbon electrodes (OTCE) with specific electrooptical properties. According to our results, these electrodes could be appropriate choices as electrochemical transducers to monitor electrophoretic separations. At the core of this manuscript is the development and critical evaluation of a new optical model to calculate the thickness of the OTCE by variable angle spectroscopic ellipsometry. Such data were complemented with topography and roughness (obtained by atomic force microscopy), electrochemical properties (obtained by cyclic voltammetry), electrical properties (obtained by electrochemical impedance spectroscopy), and structural composition (obtained by Raman spectroscopy). Although the described OTCE were used as substrates to investigate the effect of electrode potential on the real-time adsorption of proteins by ellipsometry, these results could enable the development of other biosensors that can be then integrated into various CE platforms. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

FTIR spectroscopic studies of bacterial cellular responses to environmental factors, plant-bacterial interactions and signalling

OpenAIRE

Kamnev, Alexander A.

2008-01-01

Modern spectroscopic techniques are highly useful in studying diverse processes in microbial cells related to or incited by environmental factors. Spectroscopic data for whole cells, supramolecular structures or isolated cellular constituents can reflect structural and/or compositional changes occurring in the course of cellular metabolic responses to the effects of pollutants, environmental conditions (stress factors); nutrients, signalling molecules (communication factors), etc. This inform...

Synthesis, structure and solvatochromic properties of 3-cyano-4,6-diphenyl-5-(3- and 4-substituted phenylazo-2-pyridones

Directory of Open Access Journals (Sweden)

NINA TODOROVIĆ

2010-08-01

Full Text Available A series of some new pyridone arylazo dyes was synthesized from the corresponding diazonium salts and 3-cyano-4,6-diphenyl-2-pyridone using the classical reaction for the synthesis of the azo compounds. The structures of these dyes were confirmed by UV–Vis, FT-IR and 1H-NMR spectroscopic techniques. The solvatochromism of the dyes was evaluated with respect to visible absorption properties in various solvents. The effects of solvent dipolarity/polarizability and solvent/solute hydrogen bonding interactions were analyzed by means of the linear solvation energy relationship concept proposed by Kamlet and Taft. The 2-pyridone/2-hydroxypiridine tautomeric equilibration was found to depend on the substituents as well as on the solvents.

Modeling of alkynes: synthesis and theoretical properties

Directory of Open Access Journals (Sweden)

Renato Rosseto

2003-06-01

Full Text Available In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.

Cellulose nanomaterials review: structure, properties and nanocomposites

Science.gov (United States)

Robert J. Moon; Ashlie Martini; John Nairn; John Simonsen; Jeff Youngblood

2011-01-01

This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The...

Investigation on the structural, magnetic and magnetocaloric properties of nanocrystalline Pr-deficient Pr1-xSrxMnO3-δ manganites

Science.gov (United States)

Arun, B.; Athira, M.; Akshay, V. R.; Sudakshina, B.; Mutta, Geeta R.; Vasundhara, M.

2018-02-01

We have investigated the structural, magnetic and magnetocaloric properties of nanocrystalline Pr-deficient Pr1-xSrxMnO3-δ Perovskite manganites. Rietveld refinement of the X-ray powder diffraction patterns confirms that all the studied compounds have crystallized into an orthorhombic structure with Pbnm space group. Transmission electron microscopy analysis reveals nanocrystalline compounds with crystallite size less than 50 nm. The selected area electron diffraction patterns reveal the highly crystalline nature of the compounds and energy dispersive X-ray spectroscopic analysis shows that the obtained compositions are nearly identical with the nominal one. The oxygen stoichiometry is estimated by iodometric titration method and stoichiometric compositions are confirmed by X-ray Fluorescence Spectrometry analysis. A large bifurcation is observed in the ZFC/FC curves and Arrott plots not show a linear relation but have a convex curvature nature. The temperature dependence of inverse magnetic susceptibility at higher temperature confirms the existence of ferromagnetic clusters. The experimental results reveal that the reduction of crystallite size to nano metric scale in Pr-deficient manganites adversely influences structural, magnetic and magnetocaloric properties as compared to its bulk counterparts reported earlier.

Effect of Ga2O3 on the spectroscopic properties of erbium-doped boro-bismuth glasses.

Science.gov (United States)

Ling, Zhou; Ya-Xun, Zhou; Shi-Xun, Dai; Tie-Feng, Xu; Qiu-Hua, Nie; Xiang, Shen

2007-11-01

The spectroscopic properties and thermal stability of Er3+-doped Bi2O3-B2O3-Ga2O3 glasses are investigated experimentally. The effect of Ga2O3 content on absorption spectra, the Judd-Ofelt parameters Omega t (t=2, 4, 6), fluorescence spectra and the lifetimes of Er3+:4I 13/2 level are also investigated, and the stimulated emission cross-section is calculated from McCumber theory. With the increasing of Ga2O3 content in the glass composition, the Omega t (t=2, 4, 6) parameters, fluorescence full width at half maximum (FWHM) and the 4I 13/2 lifetimes of Er3+ first increase, reach its maximum at Ga2O3=8 mol.%, and then decrease. The results show that Er3+-doped 50Bi2O3-42B2O3-8Ga2O3 glass has the broadest FWHM (81nm) and large stimulated emission cross-section (1.03 x1 0(-20)cm2) in these glass samples. Compared with other glass hosts, the gain bandwidth properties of Er+3-doped Bi2O3-B2O3-Ga2O3 glass is better than tellurite, silicate, phosphate and germante glasses. In addition, the lifetime of 4I 13/2 level of Er(3+) in bismuth-based glass, compared with those in other glasses, is relative low due to the high-phonon energy of the B-O bond, the large refractive index of the host and the existence of OH* in the glass. At the same time, the glass thermal stability is improved in which the substitution of Ga2O3 for B2O3 strengthens the network structure. The suitability of bismuth-based glass as a host for a Er3+-doped broadband amplifier and its advantages over other glass hosts are also discussed.

Comprehensive studies of structural, electronic and magnetic properties of Zn{sub 0.95}Co{sub 0.05}O nanopowders

Energy Technology Data Exchange (ETDEWEB)

Radisavljević, Ivana, E-mail: iva@vin.bg.ac.rs [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Novaković, Nikola; Matović, Branko [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Paunović, Novica [University of Belgrade—Institute of Physics, Pregrevica 118, 11000 Belgrade (Serbia); Medić, Mirjana [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Bundaleski, Nenad [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Universidade Nova de Lisboa—Faculdade de Ciências e Tecnologia, Quinta da Torre 2829-516 Caparica (Portugal); Andrić, Velibor [University of Belgrade—Vinča Institute of Nuclear Sciences, P.O. Box 522, 11001 Belgrade (Serbia); Teodoro, Orlando M.N.D. [Universidade Nova de Lisboa—Faculdade de Ciências e Tecnologia, Quinta da Torre 2829-516 Caparica (Portugal)

2016-02-15

Highlights: • Zn{sub 0.95}Co{sub 0.05}O nanopowders are characterized by high structural order. • Co atoms show no tendency for Co–Co clustering and Co–Ov complexes formation. • Co–O–Co clustering along the c-axis has not lead to ferromagnetic order. • XMCD provides no evidence of magnetic polarization of O 2p and Co 3d states. - Abstract: X-ray absorption (XANES, EXAFS, XMCD) and photoelectron (XPS) spectroscopic techniques were employed to study local structural, electronic and magnetic properties of Zn{sub 0.95}Co{sub 0.05}O nanopowders. The substitutional Co{sup 2+} ions are incorporated in ZnO lattice at regular Zn sites and the sample is characterized by high structural order. There was no sign of ferromagnetic ordering of Co magnetic moments and the sample is in paramagnetic state at all temperatures down to 5 K. The possible connection of the structural defects with the absence of ferromagnetism is discussed on the basis of theoretical calculations of the O K-edge absorption spectra.

Exploration of spectroscopic properties of solvated tris(thenoyltrifluoroacetonate)(2,2′-bipyridine)europium(III)red hybrid organic complex for solution processed OLEDs and displays

Energy Technology Data Exchange (ETDEWEB)

Chitnis, Dipti [Department of Physics, RTM Nagpur University, Nagpur 440033 (India); Thejokalyani, N., E-mail: thejokalyani@rediffmail.com [Department of Applied Physics, Laxminarayan Institute of Technology, Nagpur 440033 (India); Dhoble, S.J. [Department of Physics, RTM Nagpur University, Nagpur 440033 (India)

2017-05-15

In order to explore the spectroscopic properties of a novel europium activated hybrid organic tris(thenoyltrifluoroacetonate)(2,2′-bipyridine)europium(III), Eu(TTA){sub 3}bipy phosphor in various solvents at different pH and molar concentrations, UV–vis optical absorption and photoluminescence spectra were carried out. With a variation in the solvent from basic (chloroform, toluene, tetrahydrofuran) to acidic (acetic acid, formic acid) media, staggering differences in optical absorptions and optical densities were noticed with hypsochromic shift in the absorption peaks. The optical density was found to be maximum for the complex with pH= 7.0 and the intensity as well as optical density gradually decreased when pH is lowered to 6.0 or raised to 8.0 (at an interval of 0.5), proving that the complex is pH sensitive. It's optical energy gap and stokes shift values in various organic solvents were also calculated on the basis of Lippert-Mataga plot. The exploration of spectroscopic properties of solvated Eu(TTA){sub 3}bipy complex demonstrates its prospective for solution processed OLEDs and display devices. - Graphical abstract: Pictorial depiction of photoluminescence in solvated Eu(TTA){sub 3}bipy complex under UV light.

Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions

Science.gov (United States)

Güder, Aytaç; Korkmaz, Halil; Gökce, Halil; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

2014-12-01

In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, 13C and 1H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data.

Atomic-level structure and structure-property relationship in metallic glass

Science.gov (United States)

Cheng, Yongqiang

One of the key tasks in material science is to understand the structure and structure-property relationship. The recently emerging bulk metallic glasses (BMGs) have demonstrated unique properties, especially intriguing mechanical properties such as their high strength and high propensity to localize deformation in shear bands. However, a comprehensive understanding of the structure of BMGs has been hindered by the complexity of these amorphous materials. Even more challenging is the structure-property correlation, which has been well established in crystals but has been seriously lacking for BMGs. This thesis presents a systematic study of the atomic-level structures of two representative BMGs, Cu-Zr and Cu-Zr-Al. The interpenetrating Cu-centered icosahedral clusters have been identified to be the primary structural feature. The fraction of icosahedra increases with increasing Cu or Al contents, and with decreasing cooling rate. The effect of Al in improving the icosahedral order is two-fold: the geometric effect due to the atomic-size mismatch and the chemical effect originated from the Cu-Al bond shortening. The resolved structure is used to study the structure-property relationship. The full icosahedra are found to be responsible for the dynamical slowdown of the supercooled liquid, which underlies the non-Arrhenius behavior, and explains the composition dependence of glass transition temperature, glass forming ability, and the room temperature strength. By simulated deformation, the initiation of plasticity and tendency for strain localization are also investigated. The full icosahedra are found to be the most rigid and resistant cluster with solid-like character, while the unstable clusters with liquid-like character serve as the fertile sites for initiating shear transformations. In addition, the elastic moduli are calculated and analyzed, and the origins of the different configurational dependence of shear modulus (G) and bulk modulus ( B) are explained. The

Structural, optical and electrical properties of reactively sputtered CrxNy films: Nitrogen influence on the phase formation

Directory of Open Access Journals (Sweden)

Mirjana Novaković

2017-03-01

Full Text Available The properties of various CrxNy films grown by direct current (DC reactive sputtering process with different values of nitrogen partial pressures (0, 2×10-4, 3.5×10-4 and 5×10-4 mbar were studied. The structural analysis of the samples was performed by using X-ray diffraction and transmission electron microscopy (TEM, while an elemental analysis was realized by means of Rutherford backscattering spectrometry. By varying nitrogen partial pressure the pure Cr layer, mixture of Cr, Cr2N and CrN phases, or single-phase CrN was produced. TEM analysis showed that at pN2 = 2×10-4 mbar the layer has dense microstructure. On the other hand, the layer deposited at the highest nitrogen partial pressure exhibits pronounced columnar structure. The optical properties of CrxNy films were evaluated from spectroscopic ellipsometry data by the Drude or combined Drude and Tauc-Lorentz model. It was found that both refractive index and extinction coefficient are strongly dependent on the dominant phase formation (Cr, Cr2N, CrN during the deposition process. Finally, the electrical studies indicated the metallic character of Cr2N phase and semiconducting behaviour of CrN.

Spectroscopic properties of Er3+-doped fluorotellurite glasses containing various modifiers

Science.gov (United States)

Burtan-Gwizdała, Bożena; Reben, Manuela; Cisowski, Jan; Grelowska, Iwona; Yousef, El Sayed; Algarni, Hamed; Lisiecki, Radosław; Nosidlak, Natalia

2017-11-01

We have investigated the optical and spectroscopic properties of new Er3+-doped fluorotellurite glasses with the basic molar composition 75%TeO2-10%P2O5-10%ZnO-5%PbF2, modified by replacing 5%TeO2 by four various metal oxides, namely MgO, PbO, SrO and CdO. The ellipsometric data have provided a Sellmeier-type dispersion relation of the refractive index of the investigated glasses. The optical absorption edge has been described within the Urbach approach, while the absorption and fluorescence spectra have been analyzed in terms of the standard Judd-Ofelt theory along with the photoluminescence decay of the 4I13/2 and 4S3/2 levels of the Er3+ ion. The absorption and emission spectra of the 4I15/2 ↔ 4I13/2 infrared transition have been analyzed within the McCumber theory to yield the peak emission cross-section and figure of merit (FOM) for the amplifier gain. It appears that the glass containing MgO as a modifier is characterized by the largest FOM suggesting that the fluorotellurite matrix with this oxide can be a good novel host for Er3+ ion doping. Finally, we propose a new simple method to calculate the mean transition energy of the McCumber approach as the arithmetic average of the barycenter wavenumbers of absorption and emission spectra.

Synthesis, structural and spectroscopic properties of acentric triple molybdate Cs{sub 2}NaBi(MoO{sub 4}){sub 3}

Energy Technology Data Exchange (ETDEWEB)

Savina, A.A. [Laboratory of Oxide Systems, Baikal Institute of Nature Management, SB RAS, Ulan-Ude 670047 (Russian Federation); Department of Chemistry, Buryat State University, Ulan-Ude 670000 (Russian Federation); Atuchin, V.V., E-mail: atuchin@isp.nsc.ru [Laboratory of Optical Materials and Structures, Rzhanov Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090 (Russian Federation); Functional Electronics Laboratory, Tomsk State University, Tomsk 634050 (Russian Federation); Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Solodovnikov, S.F. [Laboratory of Crystal Chemistry, Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Department of Natural Sciences, Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Solodovnikova, Z.A. [Laboratory of Crystal Chemistry, Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Krylov, A.S. [Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036 (Russian Federation); Maximovskiy, E.A. [Laboratory of Epitaxial Layers, Nikolaev Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090 (Russian Federation); Laboratory of Research Methods of Composition and Structure of Functional Materials, Novosibirsk State University, Novosibirsk 630090 (Russian Federation); Molokeev, M.S. [Laboratory of Crystal Structure, Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036 (Russian Federation); Oreshonkov, A.S [Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, SB RAS, Krasnoyarsk 660036 (Russian Federation); Department of Photonics and Laser Technology, Siberian Federal University, Krasnoyarsk 660079 (Russian Federation); Pugachev, A.M. [Laboratory of Condenced Matter Spectroscopy, Institute of Automation and Electrometry, SB RAS, Novosibirsk 90, 630090 (Russian Federation); and others

2015-05-15

New ternary molybdate Cs{sub 2}NaBi(MoO{sub 4}){sub 3} is synthesized in the system Na{sub 2}MoO{sub 4}–Cs{sub 2}MoO{sub 4}–Bi{sub 2}(MoO{sub 4}){sub 3}. The structure of Cs{sub 2}NaBi(MoO{sub 4}){sub 3} of a new type is determined in noncentrosymmetric space group R3c, a=10.6435(2), c=40.9524(7) Å, V=4017.71(13) Å{sup 3}, Z=12 in anisotropic approximation for all atoms taking into account racemic twinning. The structure is completely ordered, Mo atoms are tetrahedrally coordinated, Bi(1) and Bi(2) atoms are in octahedra, and Na(1) and Na(2) atoms have a distorted trigonal prismatic coordination. The Cs(1) and Cs(2) atoms are in the framework cavities with coordination numbers 12 and 10, respectively. No phase transitions were found in Cs{sub 2}NaBi(MoO{sub 4}){sub 3} up to the melting point at 826 K. The compound shows an SHG signal, I{sub 2w}/I{sub 2w}(SiO{sub 2})=5 estimated by the powder method. The vibrational properties are evaluated by Raman spectroscopy, and 26 narrow lines are measured. - Graphical abstract: - Highlights: • The crystal structure of Cs{sub 2}NaBi(MoO{sub 4}){sub 3} is defined. • The molybdate Cs{sub 2}NaBi(MoO{sub 4}){sub 3} is stable up to melting point at 826 K. • Vibrational properties of Cs{sub 2}NaBi(MoO{sub 4}){sub 3} are evaluated by Raman spectroscopy.

Laser-spectroscopic nuclear-structure studies on radioactive silver and indium isotopes

International Nuclear Information System (INIS)

Dinger, U.

1988-05-01

Neutron-deficient silver and neutron-rich indium isotopes were studied by collinear laser spectroscopy. The neutron-deficient nuclei 101 , 103 , 104 , 105 , 105m , 106m Ag were produced as evaporation-residual nuclei in heavy-ion fusion reactions at the mass separator of the GSI in Darmstadt. The fourteen studied indium isotopes and isomers with even mass number in the range 112-126 In were produced by 600-MeV-proton induced fission of a uranium carbide target at the ISOLDE separator in Geneva. The mass-separated ion beam was subsequently deviated electrostatically, neutralized in a sodium vapor and superposed with a c w dye laser. A photon counting system detected the resonance fluorescence of the induced transitions. The hyperfine structure and the isotope shift of the 4d 9 5s 2 2 D 5/2 → 4d 10 6p 2 P 3/2 transition (λ=547.7 nm) in silver and the 5p 2 P 1/2,3/2 → 6s 2 s 1/2 transition (λ=410 respectively 451 nm) in indium were measured. While in indium for the analysis of the data earlier work could be referred to, in silver a detailed analysis of the isotope shift and hyperfine structure was performed by means of ab initio calculations and semi-empirical procedures. Thereby the configuration interactions were especially considered. The nuclear moments were discussed in the framework of existing nuclear models regarding nuclear-spectroscopic informations. (orig./HSI) [de

Theoretical Studies on the Electronic Structures and Properties of Complex Ceramic Crystals and Novel Materials

Energy Technology Data Exchange (ETDEWEB)

Ching, Wai-Yim

2012-01-14

This project is a continuation of a long program supported by the Office of Basic Energy Science in the Office of Science of DOE for many years. The final three-year continuation started on November 1, 2005 with additional 1 year extension to October 30, 2009. The project was then granted a two-year No Cost Extension which officially ended on October 30, 2011. This report covers the activities within this six year period with emphasis on the work completed within the last 3 years. A total of 44 papers with acknowledgement to this grant were published or submitted. The overall objectives of this project are as follows. These objectives have been evolved over the six year period: (1) To use the state-of-the-art computational methods to investigate the electronic structures of complex ceramics and other novel crystals. (2) To further investigate the defects, surfaces/interfaces and microstructures in complex materials using large scale modeling. (3) To extend the study on ceramic materials to more complex bioceramic crystals. (4) To initiate the study on soft condensed matters including water and biomolecules. (5) To focus on the spectroscopic studies of different materials especially on the ELNES and XANES spectral calculations and their applications related to experimental techniques. (6) To develop and refine computational methods to be effectively executed on DOE supercomputers. (7) To evaluate mechanical properties of different crystals and those containing defects and relate them to the fundamental electronic structures. (8) To promote and publicize the first-principles OLCAO method developed by the PI (under DOE support for many years) for applications to large complex material systems. (9) To train a new generation of graduate students and postdoctoral fellows in modern computational materials science and condensed matter physics. (10) To establish effective international and domestic collaborations with both experimentalists and theorists in materials

Chemical and spectroscopic characterization of a vegetable oil used as dielectric coolant in distribution transformers

Energy Technology Data Exchange (ETDEWEB)

Gomez, Neffer A.; Abonia, Rodrigo, E-mail: rodrigo.abonia@correounivalle.edu.co [Departamento de Quimica, Escuela de Ingenieria Electrica, Universidad del Valle, Cali (Colombia); Cadavid, Hector [Grupo GRALTA, Escuela de Ingenieria Electrica, Universidad del Valle, Cali (Colombia); Vargas, Ines H. [Area de Ingenieria de Distribucion, Empresas Publicas de Medellin (EPM), Medellin (Colombia)

2011-09-15

In this work, a complete UV-Vis, IR and (1H, 13C and DEPT) NMR spectroscopic analysis was performed for a FR3 vegetable oil sample used as dielectric coolant in an experimental distribution transformer. The same spectroscopic analysis was performed for three used FR3 oil samples (i.e., 4 months in use, 8 months in use and 7 years in use), removed from several operating distribution transformers. Comparison of the data indicated that no significant spectroscopic changes, and hence, no structural changes occurred to the oils by the use. Chemical transformations like catalytic hydrogenation (hardening) and hydrolysis were performed to the FR3 oil sample and the obtained products were analyzed by spectroscopic methods in order to collect further structural information about the FR3 oil. Accelerated aging tests in laboratory were also performed for three FR3 oil samples affording interesting information about the structure of the degradation products. These findings would be valuable to search for a spectroscopy-based technique for monitoring the lifetime and performance of this insulating vegetable oil. (author)

Spectroscopic characterization of low dose rate brachytherapy sources

Science.gov (United States)

Beach, Stephen M.

analogs. Several dosimetrically-relevant water-equivalent plastics were also investigated for their transmission properties within a liquid water environment, as well as in air. The framework for the accurate spectrometry of LDR sources is established as a result of this dissertation work. In addition to the measurement and analysis methods, this work presents the basic measured spectroscopic characteristics of each LDR seed currently in use in the clinic today.

Using nonlinearity and spatiotemporal property modulation to control effective structural properties: dynamic rods

DEFF Research Database (Denmark)

Thomsen, Jon Juel; Blekhman, Iliya I.

2007-01-01

What are the effective properties of a generally nonlinear material or structure, whose local properties are modulated in both space and time? It has been suggested to use spatiotemporal modulation of structural properties to create materials and structures with adjustable effective properties......, and to call these dynamic materials or spatiotemporal composites. Also, according to theoretical predictions, structural nonlinearity enhances the possibilities of achieving specific effective properties. For example, with an elastic rod having cubical elastic nonlinearities, it seems possible to control......, and exemplified. Then simple approximate analytical expressions are derived for the effective wave speed and natural frequencies for one-dimensional wave propagation in a nonlinear elastic rod, where the spatiotemporal modulation is imposed as a high-frequency standing wave, supposed to be given. Finally the more...

THE BARYON OSCILLATION SPECTROSCOPIC SURVEY OF SDSS-III

International Nuclear Information System (INIS)

Dawson, Kyle S.; Ahn, Christopher P.; Bolton, Adam S.; Schlegel, David J.; Bailey, Stephen; Anderson, Scott F.; Bhardwaj, Vaishali; Aubourg, Éric; Bautista, Julian E.; Barkhouser, Robert H.; Beifiori, Alessandra; Berlind, Andreas A.; Bizyaev, Dmitry; Brewington, Howard; Blake, Cullen H.; Blanton, Michael R.; Blomqvist, Michael; Borde, Arnaud; Bovy, Jo; Brandt, W. N.

2013-01-01

The Baryon Oscillation Spectroscopic Survey (BOSS) is designed to measure the scale of baryon acoustic oscillations (BAO) in the clustering of matter over a larger volume than the combined efforts of all previous spectroscopic surveys of large-scale structure. BOSS uses 1.5 million luminous galaxies as faint as i = 19.9 over 10,000 deg 2 to measure BAO to redshifts z A to an accuracy of 1.0% at redshifts z = 0.3 and z = 0.57 and measurements of H(z) to 1.8% and 1.7% at the same redshifts. Forecasts for Lyα forest constraints predict a measurement of an overall dilation factor that scales the highly degenerate D A (z) and H –1 (z) parameters to an accuracy of 1.9% at z ∼ 2.5 when the survey is complete. Here, we provide an overview of the selection of spectroscopic targets, planning of observations, and analysis of data and data quality of BOSS.

How spectroscopic x-ray imaging benefits from inter-pixel communication

CERN Document Server

Koenig, Thomas; Hamann, Elias; Cecilia, Angelica; Ballabriga, Rafael; Campbell, Michael; Ruat, Marie; Tlustos, Lukas; Fauler, Alex; Fiederle, Michael; Baumbach, Tilo

2014-01-01

Spectroscopic x-ray imaging based on pixellated semiconductor detectors can be sensitive to charge sharing and K-fluorescence, depending on the sensor material used, its thickness and the pixel pitch employed. As a consequence, spectroscopic resolution is partially lost. In this paper, we study a new detector ASIC, the Medipix3RX, that offers a novel feature called charge summing, which is established by making adjacent pixels communicate with each other. Consequently, single photon interactions resulting in multiple hits are almost completely avoided. We investigate this charge summing mode with respect to those of its imaging properties that are of interest in medical physics and benchmark them against the case without charge summing. In particular, we review its influence on spectroscopic resolution and find that the low energy bias normally present when recording energy spectra is dramatically reduced. Furthermore, we show that charge summing provides a modulation transfer function which is almost indepen...

Spectroscopic and dielectric properties of titanium doped MgO-Al{sub 2}O{sub 3}-B{sub 2}O{sub 3} glass system

Energy Technology Data Exchange (ETDEWEB)

Raju, G Naga; Ramesh, N Ch; Naresh, P; Krishna, T L; Srinivasulu, K; Sudhkar, K S V; Rao, P Venkateswara, E-mail: gnag_9@rediffmail.com [Department of Physics, Acharya Nagarjuna University-Nuzvid Campus, Nuzvid - 521 201 (India)

2009-07-15

In this paper we have reported the influence of titanium ions on different spectroscopic and dielectric properties of MgO-Al{sub 2}O{sub 3}-B{sub 2}O{sub 3} glasses. The analysis of result of all these studies has indicated that as the concentration of TiO{sub 2} increased in the glass matrix, there is a gradual transformation of titanium ions from octahedral position to tetrahedral positions and cause to increase the rigidity of glass network.

Structure and Properties of Compressed Borate Glasses

DEFF Research Database (Denmark)

Smedskjær, Morten Mattrup; Bauer, U.; Behrens, H.

While the influence of thermal history on the structure and properties of glasses has been thoroughly studied in the past century, the influence of pressure history has received considerably less attention. In this study, we investigate the pressure-induced changes in structure and properties in ......, hardness and crack formation from nanoindentation experiments, and overshoot in isobaric heat capacity from DSC experiments at ambient pressure. The influence of the initial boron speciation on the degree of changes in structure and properties will also be discussed....

Spectroscopic Signatures and Structural Motifs of Dopamine: a Computational Study

Science.gov (United States)

Srivastava, Santosh Kumar; Singh, Vipin Bahadur

2016-06-01

Dopamine (DA) is an essential neurotransmitter in the central nervous system and it plays integral role in numerous brain functions including behaviour, cognition, emotion, working memory and associated learning. In the present work the conformational landscapes of neutral and protonated dopamine have been investigated in the gas phase and in aqueous solution by MP2 and DFT (M06-2X, ωB97X-D, B3LYP and B3LYP-D3) methods. Twenty lowest energy structures of neutral DA were subjected to geometry optimization and the gauche conformer, GIa, was found to be the lowest gas phase structure at the each level of theory in agreement with the experimental rotational spectroscopy. All folded gauche conformers (GI) where lone electron pair of the NH2 group is directed towards the π system of the aromatic ring ( 'non up' ) are found more stable in the gas phase. While in aqueous solution, all those gauche conformers (GII) where lone electron pair of the NH2 group is directed opposite from the π system of the aromatic ring ('up' structures) are stabilized significantly.Nine lowest energy structures, protonated at the amino group, are optimized at the same MP2/aug-cc-pVDZ level of theory. In the most stable gauche structures, g-1 and g+1, mainly electrostatic cation - π interaction is further stabilized by significant dispersion forces as predicted by the substantial differences between the DFT and dispersion corrected DFT-D3 calculations. In aqueous environment the intra-molecular cation- π distance in g-1 and g+1 isomers, slightly increases compared to the gas phase and the magnitude of the cation- π interaction is reduced relative to the gas phase, because solvation of the cation decreases its interaction energy with the π face of aromatic system. The IR intensity of the bound N-H+ stretching mode provides characteristic 'IR spectroscopic signatures' which can reflect the strength of cation- π interaction energy. The CC2 lowest lying S1 ( 1ππ* ) excited state of neutral

Influence of different amino substituents in position 1 and 4 on spectroscopic and acid base properties of 9,10-anthraquinone moiety.

Science.gov (United States)

Wcisło, Anna; Niedziałkowski, Paweł; Wnuk, Elżbieta; Zarzeczańska, Dorota; Ossowski, Tadeusz

2013-05-01

A series of novel 1-amino and 1,4-diamino-9,10-anthraquinones, substituted with different alkyl groups, were synthesized as the result of alkylation with amino substituents. All the obtained aminoanthraquinone derivatives were characterized by NMR, IR spectroscopy and mass spectrometry. The spectroscopic properties of these compounds were determined by using UV-Vis spectroscopy in acetonitrile, and in the mixture of acetonitrile and methanol at different pH ranges. The effects of various substituents present in the newly developed anthraquinone derivatives and their ability to form hydrogen bonds between the carbonyl oxygen atom of anthraquinone moiety and nitrogen atom of N-H group in 1-aminoanthraquinone (1-AAQ) and 1,4-diaminoanthraquinone (1,4-DAAQ) were studied. Additionally, the effects of hydrogen bond formation between O-H group in hydroxyethylamino substituent and the carbonyl oxygen atom of anthraquinone were investigated. The spectroscopic behavior of the studied derivatives strongly depended on the solvent-solute interactions and the nature of solvent. The values of pKa for the new anthraquinones were determined by the combined potentiometric and spectrophotometric titration methods. Copyright © 2013 Elsevier B.V. All rights reserved.

The relationship between chemical structure and dielectric properties of plasma-enhanced chemical vapor deposited polymer thin films

Energy Technology Data Exchange (ETDEWEB)

Jiang Hao [Materials Sci and Tech Applications, LLC, 409 Maple Springs Drive, Dayton OH 45458 (United States)]. E-mail: hao.jiang@wpafb.af.mil; Hong Lianggou [Materials Sci and Tech Applications, LLC, 409 Maple Springs Drive, Dayton OH 45458 (United States); Venkatasubramanian, N. [Research Institute, University of Dayton, 300 College Park, Dayton, OH 45469-0168 (United States); Grant, John T. [Research Institute, University of Dayton, 300 College Park, Dayton, OH 45469-0168 (United States); Eyink, Kurt [Air Force Research Laboratory, Materials Directorate, 3005 Hobson Way, Wright-Patterson Air Force Base, OH 45433-7707 (United States); Wiacek, Kevin [Air Force Research Laboratory, Propulsion Directorate, 1950 Fifth Street, Wright-Patterson Air Force Base, OH 45433-7251 (United States); Fries-Carr, Sandra [Air Force Research Laboratory, Propulsion Directorate, 1950 Fifth Street, Wright-Patterson Air Force Base, OH 45433-7251 (United States); Enlow, Jesse [Air Force Research Laboratory, Materials Directorate, 3005 Hobson Way, Wright-Patterson Air Force Base, OH 45433-7707 (United States); Bunning, Timothy J. [Air Force Research Laboratory, Materials Directorate, 3005 Hobson Way, Wright-Patterson Air Force Base, OH 45433-7707 (United States)

2007-02-26

Polymer dielectric films fabricated by plasma enhanced chemical vapor deposition (PECVD) have unique properties due to their dense crosslinked bulk structure. These spatially uniform films exhibit good adhesion to a variety of substrates, excellent chemical inertness, high thermal resistance, and are formed from an inexpensive, solvent-free, room temperature process. In this work, we studied the dielectric properties of plasma polymerized (PP) carbon-based polymer thin films prepared from two precursors, benzene and octafluorocyclobutane. Two different monomer feed locations, directly in the plasma zone or in the downstream region (DS) and two different pressures, 80 Pa (high pressure) or 6.7 Pa (low pressure), were used. The chemical structure of the PECVD films was examined by X-ray photoelectron spectroscopy and Fourier-transform infrared spectroscopy. The dielectric constant ({epsilon} {sub r}) and dielectric loss (tan {delta}) of the films were investigated over a range of frequencies up to 1 MHz and the dielectric strength (breakdown voltage) (F {sub b}) was characterized by the current-voltage method. Spectroscopic ellipsometry was performed to determine the film thickness and refractive index. Good dielectric properties were exhibited, as PP-benzene films formed in the high pressure, DS region showed a F{sub b} of 610 V/{mu}m, an {epsilon} {sub r} of 3.07, and a tan {delta} of 7.0 x 10{sup -3} at 1 kHz. The PECVD processing pressure has a significant effect on final film structure and the film's physical density has a strong impact on dielectric breakdown strength. Also noted was that the residual oxygen content in the PP-benzene films significantly affected the frequency dependences of the dielectric constant and loss.

The relationship between chemical structure and dielectric properties of plasma-enhanced chemical vapor deposited polymer thin films

International Nuclear Information System (INIS)

Jiang Hao; Hong Lianggou; Venkatasubramanian, N.; Grant, John T.; Eyink, Kurt; Wiacek, Kevin; Fries-Carr, Sandra; Enlow, Jesse; Bunning, Timothy J.

2007-01-01

Polymer dielectric films fabricated by plasma enhanced chemical vapor deposition (PECVD) have unique properties due to their dense crosslinked bulk structure. These spatially uniform films exhibit good adhesion to a variety of substrates, excellent chemical inertness, high thermal resistance, and are formed from an inexpensive, solvent-free, room temperature process. In this work, we studied the dielectric properties of plasma polymerized (PP) carbon-based polymer thin films prepared from two precursors, benzene and octafluorocyclobutane. Two different monomer feed locations, directly in the plasma zone or in the downstream region (DS) and two different pressures, 80 Pa (high pressure) or 6.7 Pa (low pressure), were used. The chemical structure of the PECVD films was examined by X-ray photoelectron spectroscopy and Fourier-transform infrared spectroscopy. The dielectric constant (ε r ) and dielectric loss (tan δ) of the films were investigated over a range of frequencies up to 1 MHz and the dielectric strength (breakdown voltage) (F b ) was characterized by the current-voltage method. Spectroscopic ellipsometry was performed to determine the film thickness and refractive index. Good dielectric properties were exhibited, as PP-benzene films formed in the high pressure, DS region showed a F b of 610 V/μm, an ε r of 3.07, and a tan δ of 7.0 x 10 -3 at 1 kHz. The PECVD processing pressure has a significant effect on final film structure and the film's physical density has a strong impact on dielectric breakdown strength. Also noted was that the residual oxygen content in the PP-benzene films significantly affected the frequency dependences of the dielectric constant and loss

Analysis of transfer reactions: determination of spectroscopic factors

Energy Technology Data Exchange (ETDEWEB)

Keeley, N. [CEA Saclay, Dept. d' Astrophysique, de Physique des Particules de Physique Nucleaire et de l' Instrumentation Associee (DSM/DAPNIA/SPhN), 91- Gif sur Yvette (France); The Andrzej So an Institute for Nuclear Studies, Dept. of Nuclear Reactions, Warsaw (Poland)

2007-07-01

An overview of the most popular models used for the analysis of direct reaction data is given, concentrating on practical aspects. The 4 following models (in order of increasing sophistication): the distorted wave born approximation (DWBA), the adiabatic model, the coupled channels born approximation, and the coupled reaction channels are briefly described. As a concrete example, the C{sup 12}(d,p)C{sup 13} reaction at an incident deuteron energy of 30 MeV is analysed with progressively more physically sophisticated models. The effect of the choice of the reaction model on the spectroscopic information extracted from the data is investigated and other sources of uncertainty in the derived spectroscopic factors are discussed. We have showed that the choice of the reaction model can significantly influence the nuclear structure information, particularly the spectroscopic factors or amplitudes but occasionally also the spin-parity, that we wish to extract from direct reaction data. We have also demonstrated that the DWBA can fail to give a satisfactory description of transfer data but when the tenets of the theory are fulfilled DWBA can work very well and will yield the same results as most sophisticated models. The use of global rather than fitted optical potentials can also lead to important differences in the extracted spectroscopic factors.

Composition-structure-property relation of oxide glasses

DEFF Research Database (Denmark)

Hermansen, Christian

also increases such properties. Yet, these rules are not strictly followed even for the simplest binary oxide glasses, such as alkali silicates, borates and phosphates. In this thesis it is argued that the missing link between composition and properties is the glass structure. Structural models...... are proposed based on topological selection rules and experimentally verified. The relation between structure and properties is evaluated using topological constraint theory, which in its essence is a theory that quantifies the two intuitions of the glass scientist. The end result is a quantitative model...

Novel biosynthesis of Ag-hydroxyapatite: Structural and spectroscopic characterization

Directory of Open Access Journals (Sweden)

Álvaro de Jesús Ruíz-Baltazar

2018-06-01

Full Text Available Silver-doped hydroxyapatite (Ag-HAP was obtained by green synthesis route. The dopant silver nanoparticles (AgNPs were obtained by biosynthesis based on Melissa officinalis extract. This research is focused on the characterization and the use of the nontoxic and environment-friendly Ag-HAP nanocomposite. The structural and morphological characterization of Ag-HAP nanocomposite was carried out by scanning electron microscopy (SEM, X-ray diffraction, Fourier-transform infrared (FT-IR and Raman spectroscopy. The obtained nanoparticles exhibited a great interaction with the HAP matrix, performing an Ag-HAP nanocomposite. Changes in the structure of the Ag-HAP nanocomposite were corroborated by the different characterization techniques. Additionally, a homogeneous distribution of the AgNPs on the HAP structure was observed. The heterogeneous nucleation process employed to doping the HAP, offer a functional route to obtain a green composite with potentials applications in multiple fields, such as tissue engineering, bone repair as well as protein. These properties can be evaluated in subsequent studies. Keywords: Green synthesis, Ag nanoparticles, Hydroxyapatite, Structural characterization, Spectroscopy

RaptorX-Property: a web server for protein structure property prediction.

Science.gov (United States)

Wang, Sheng; Li, Wei; Liu, Shiwang; Xu, Jinbo

2016-07-08

RaptorX Property (http://raptorx2.uchicago.edu/StructurePropertyPred/predict/) is a web server predicting structure property of a protein sequence without using any templates. It outperforms other servers, especially for proteins without close homologs in PDB or with very sparse sequence profile (i.e. carries little evolutionary information). This server employs a powerful in-house deep learning model DeepCNF (Deep Convolutional Neural Fields) to predict secondary structure (SS), solvent accessibility (ACC) and disorder regions (DISO). DeepCNF not only models complex sequence-structure relationship by a deep hierarchical architecture, but also interdependency between adjacent property labels. Our experimental results show that, tested on CASP10, CASP11 and the other benchmarks, this server can obtain ∼84% Q3 accuracy for 3-state SS, ∼72% Q8 accuracy for 8-state SS, ∼66% Q3 accuracy for 3-state solvent accessibility, and ∼0.89 area under the ROC curve (AUC) for disorder prediction. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Spectroscopic properties and conformational stability of Concholepas concholepas hemocyanin.

Science.gov (United States)

Idakieva, Krassimira; Nikolov, Peter; Chakarska, Irena; Genov, Nicolay; Shnyrov, Valery L

2008-01-01

The structure in solution and conformational stability of the hemocyanin from the Chilean gastropod mollusk Concholepas concholepas (CCH) and its structural subunits, CCH-A and CCH-B, were studied using fluorescence spectroscopy and differential scanning calorimetry (DSC). The fluorescence properties of the oxygenated and apo-form (copper-deprived) of the didecamer and its subunits were characterized. Besides tryptophan residues buried in the hydrophobic interior of the protein molecule also exposed fluorophores determine the fluorescence emission of the oxy- and apo-forms of the investigated hemocyanins. The copper-dioxygen system at the binuclear active site quenches the tryptophan emission of the oxy-forms of CCH and its subunits. The removal of this system increases the fluorescence quantum yield and causes structural rearrangement of the microenvironment of the emitting tryptophan residues in the respective apo-forms. Time-resolved fluorescence measurements show that the oxygenated and copper-deprived forms of the CCH and its subunits exist in different conformations. The thermal denaturation of the hemocyanin is an irreversible process, under kinetic control. A successive annealing procedure was applied to obtain the experimental deconvolution of the irreversible thermal transitions. Arrhenius equation parameter for the two-state irreversible model of the thermal denaturation of oxy-CCH at pH 7.2 was estimated. Both factors, oligomerization and the copper-dioxygen system at the active site, are important for stabilizing the structure of the hemocyanin molecule.

FTIR and Raman spectroscopic studies of selenium nanoparticles synthesised by the bacterium Azospirillum thiophilum

Science.gov (United States)

Tugarova, Anna V.; Mamchenkova, Polina V.; Dyatlova, Yulia A.; Kamnev, Alexander A.

2018-03-01

Vibrational (Fourier transform infrared (FTIR) and Raman) spectroscopic techniques can provide unique molecular-level information on the structural and compositional characteristics of complicated biological objects. Thus, their applications in microbiology and related fields are steadily increasing. In this communication, biogenic selenium nanoparticles (Se NPs) were obtained via selenite (SeO32-) reduction by the bacterium Azospirillum thiophilum (strain VKM B-2513) for the first time, using an original methodology for obtaining extracellular NPs. Dynamic light scattering (DLS) and transmission electron microscopy (TEM) showed the Se NPs to have average diameters within 160-250 nm; their zeta potential was measured to be minus 18.5 mV. Transmission FTIR spectra of the Se NPs separated from bacterial cells showed typical proteinacious, polysaccharide and lipid-related bands, in line with TEM data showing a thin layer covering the Se NPs surface. Raman spectra of dried Se NPs layer in the low-frequency region (under 500 cm-1 down to 150 cm-1) showed a single very strong band with a maximum at 250 cm-1 which, in line with its increased width (ca. 30 cm-1 at half intensity), can be attributed to amorphous elementary Se. Thus, a combination of FTIR and Raman spectroscopic approaches is highly informative in non-destructive analysis of structural and compositional properties of biogenic Se NPs.

Structural and electrical properties of Na{sub 1/2}Gd{sub 1/2}TiO{sub 3} nanoceramics

Energy Technology Data Exchange (ETDEWEB)

Barik, Subrat K [Department of Physics and Meteorology, IIT Kharagpur, Kharagpur 721302 (India); Choudhary, R N.P. , [Department of Physics and Meteorology, IIT Kharagpur, Kharagpur 721302 (India); Mahapatra, P K [Department of Physics and Technophysics, Vidyasagar University, Midnapur 721102, West Bengal (India)

2008-07-14

The polycrystalline fine (i.e., 38 nm) powder of Na{sub 1/2}Gd{sub 1/2}TiO{sub 3} was prepared by a high-temperature solid-state reaction technique. The formation of single phase compound was confirmed by an X-ray diffraction technique. A preliminary structural analysis exhibited the orthogonal crystal structure of the compound. The surface morphology was studied by scanning electron microscopy. The dielectric permittivity and the loss tangent of the pellet sample were obtained in a wide frequency range (1 kHz-1 MHz) at different temperatures (28-500 deg. C). A dielectric anomaly was observed at 73 deg. C which may be related to ferroelectric-paraelectric phase transition. The ferroelectric transition was confirmed by observation of hysteresis loop at room temperature. Electrical properties of the pellet sample were studied using an AC impedance spectroscopic technique. Detailed analysis of impedance spectra indicated the bulk contribution to electrical properties below 375 deg. C, and the grain boundary above 375 deg. C. The negative temperature coefficient of resistance (NTCR) effect and the temperature dependant electrical relaxation phenomenon in the sample were also observed. Studies of DC conductivity exhibited that the material has a thermally activated process. AC conductivity spectrum obeys Jonscher's universal power law.

Cd (II) and holodirected lead (II) 3D-supramolecular coordination polymers based on nicotinic acid: Structure, fluorescence property and photocatalytic activity

Science.gov (United States)

Etaiw, Safaa El-din H.; Abd El-Aziz, Dina M.; Marie, Hassan; Ali, Elham

2018-05-01

Two new supramolecular coordination polymers namely {[Cd(NA)2(H2O)]}, SCP 1 and {[Pb(NA)2]}, SCP 2, (NA = nicotinate ligand) were synthesized by self-assembly method and structurally characterized by different analytical and spectroscopic methods. Single-crystal X-ray diffraction showed that SCP 1 extend in three dimensions containing bore structure where the 3D- network is constructed via interweaving zigzag chains. The Cd atom coordinates to (O4N2) atoms forming distorted-octahedral configuration. The structure of SCP 2 extend down the projection of the b-axis creating parallel zigzag 1D-chains connected by μ2-O2 atoms and H-bonds forming a holodirected lead (II) hexagonal bi-pyramid configuration. SCP 2 extend to 3D-network via coordinate and hydrogen bonds. The thermal stability, photoluminescence properties, photocatalytic activity for the degradation of methylene blue dye (MB) under UV-irradiation and sunlight irradiation were also studied.

Ab initio structural and spectroscopic study of HPS{sup x} and HSP{sup x} (x = 0,+1,−1) in the gas phase

Energy Technology Data Exchange (ETDEWEB)

Yaghlane, Saida Ben [Laboratoire de Spectroscopie Atomique, Moléculaire et Applications – LSAMA, Université de Tunis, Tunis (Tunisia); Cotton, C. Eric; Francisco, Joseph S., E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 49707 (United States); Linguerri, Roberto; Hochlaf, Majdi, E-mail: francisc@purdue.edu, E-mail: hochlaf@univ-mlv.fr [Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, Université Paris-Est, 5 bd Descartes, 77454 Marne-la-Vallée (France)

2013-11-07

Accurate ab initio computations of structural and spectroscopic parameters for the HPS/HSP molecules and corresponding cations and anions have been performed. For the electronic structure computations, standard and explicitly correlated coupled cluster techniques in conjunction with large basis sets have been adopted. In particular, we present equilibrium geometries, rotational constants, harmonic vibrational frequencies, adiabatic ionization energies, electron affinities, and, for the neutral species, singlet-triplet relative energies. Besides, the full-dimensional potential energy surfaces (PESs) for HPS{sup x} and HSP{sup x} (x = −1,0,1) systems have been generated at the standard coupled cluster level with a basis set of augmented quintuple-zeta quality. By applying perturbation theory to the calculated PESs, an extended set of spectroscopic constants, including τ, first-order centrifugal distortion and anharmonic vibrational constants has been obtained. In addition, the potentials have been used in a variational approach to deduce the whole pattern of vibrational levels up to 4000 cm{sup −1} above the minima of the corresponding PESs.

Ab initio study of the O4H(+) novel species: spectroscopic fingerprints to aid its observation.

Science.gov (United States)

Xavier, F George D; Hernández-Lamoneda, Rámon

2015-06-28

A detailed ab initio characterization of the structural, energetic and spectroscopic properties of the novel O4H(+) species is presented. The equilibrium structures and relative energies of all multiplet states have been determined systematically by analyzing static and dynamical correlation effects. The two and three body dissociation processes have been studied and indicate the presence of conical intersections in various states including the ground state. Comparison with available thermochemical data is very good, supporting the applied methodology. The reaction, H3(+) + O4→ O4H(+) + H2, was found to be exothermic ΔH = -19.4 kcal mol(-1) and therefore, it is proposed that the product in the singlet state could be formed in the interstellar medium (ISM) via collision processes. To aid in its laboratory or radioastronomy detection in the interstellar medium we determined spectroscopic fingerprints. It is estimated for the most stable geometry of O4H(+) dipole allowed electronic transitions in the visible region at 429 nm and 666 nm, an intense band at 1745 cm(-1) in the infrared and signals at 40.6, 81.2 and 139.2 GHz in the microwave region at 10, 50 and 150 K respectively, relevant for detection in the ISM.

Evaluation of structure, dielectric and electrical properties of (Li/Ta/Sb modified (Na, K NbO3 lead-free ceramics with excess Na concentration

Directory of Open Access Journals (Sweden)

Md. Kashif Shamim

2017-12-01

Full Text Available Polycrystalline perovskite structured (Li0.04 (Na0.54+x K0.460.96 (Nb0.81Ta0.15 Sb0.04 O3 ceramics with x=0.00, 0.005 and 0.01 mole excess Na concentration were prepared by solid state sintering method. The present study relates the role of excess Na addition with the stoichiometry, density, structure, dielectric and ferroelectric properties of the samples. X-ray diffraction (XRD pattern exhibits single phase orthorhombic structure. The characteristic Raman modes were observed due to translational modes of cations and vibrational modes of NbO6 octahedra and no structural phase transition were observed. This confirms the formation of single phase perovskite structure and is consistent with XRD results. The dielectric permittivity increases about two times, while dielectric loss decreases by four times for x=0.01 composition. The electrical measurements carried by Complex Impedance spectroscopic analysis suggest negative temperature coefficient of resistance (NTCR behavior.

Structural properties of carbon nanotubes derived from 13C NMR

KAUST Repository

Abou-Hamad, E.

2011-10-10

We present a detailed experimental and theoretical study on how structural properties of carbon nanotubes can be derived from 13C NMR investigations. Magic angle spinning solid state NMR experiments have been performed on single- and multiwalled carbon nanotubes with diameters in the range from 0.7 to 100 nm and with number of walls from 1 to 90. We provide models on how diameter and the number of nanotube walls influence NMR linewidth and line position. Both models are supported by theoretical calculations. Increasing the diameter D, from the smallest investigated nanotube, which in our study corresponds to the inner nanotube of a double-walled tube to the largest studied diameter, corresponding to large multiwalled nanotubes, leads to a 23.5 ppm diamagnetic shift of the isotropic NMR line position δ. We show that the isotropic line follows the relation δ = 18.3/D + 102.5 ppm, where D is the diameter of the tube and NMR line position δ is relative to tetramethylsilane. The relation asymptotically tends to approach the line position expected in graphene. A characteristic broadening of the line shape is observed with the increasing number of walls. This feature can be rationalized by an isotropic shift distribution originating from different diamagnetic shielding of the encapsulated nanotubes together with a heterogeneity of the samples. Based on our results, NMR is shown to be a nondestructive spectroscopic method that can be used as a complementary method to, for example, transmission electron microscopy to obtain structural information for carbon nanotubes, especially bulk samples.

Divalent thulium triflate. A structural and spectroscopic study

Energy Technology Data Exchange (ETDEWEB)

Xemard, Mathieu; Jaoul, Arnaud; Cordier, Marie; Nocton, Gregory [Univ. Paris-Saclay, Palaiseau (France). LCM, Ecole polytechnique, CNRS; Molton, Florian; Duboc, Carole [Grenoble Univ., Saint Martin d' Heres (France). Dept. de Chimie Moleculaire; Cador, Olivier; Le Guennic, Boris [Univ. de Rennes 1 (France). Inst. des Sciences Chimique de Rennes, UMR 6226 CNRS; Maury, Olivier [Univ. Claude Bernard Lyon 1 (France). Lab. de Chimie; Clavaguera, Carine [Univ. Paris-Saclay, Palaiseau (France). LCM, Ecole polytechnique, CNRS; Univ. Paris Sud, Univ. Paris-Saclay, Orsay (France). Lab. de Chimie Physique, CNRS

2017-04-03

The first molecular Tm{sup II} luminescence measurements are reported along with rare magnetic, X and Q bands EPR studies. Access to simple and soluble molecular divalent lanthanide complexes is highly sought for small-molecule activation studies and organic transformations using single-electron transfer processes. However, owing to their low stability and propensity to disproportionate, these complexes are hard to synthetize and their electronic properties are therefore almost unexplored. Herein we present the synthesis of [Tm(μ-OTf){sub 2}(dme){sub 2}]{sub n}, a rare and simple coordination compound of divalent thulium that can be seen as a promising starting material for the synthesis of more elaborated complexes. This reactive complex was structurally characterized by X-ray diffraction analysis and its electronic structure has been compared with that of its halide cousin TmI{sub 2}(dme){sub 3}. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Spectroscopic characterisation of the stellar content of ultra diffuse galaxies

Science.gov (United States)

Ruiz-Lara, T.; Beasley, M. A.; Falcón-Barroso, J.; Román, J.; Pinna, F.; Brook, C.; Di Cintio, A.; Martín-Navarro, I.; Trujillo, I.; Vazdekis, A.

2018-05-01

Understanding the peculiar properties of Ultra Diffuse Galaxies (UDGs) via spectroscopic analysis is a challenging task requiring very deep observations and exquisite data reduction. In this work we perform one of the most complete characterisations of the stellar component of UDGs to date using deep optical spectroscopic data from OSIRIS at GTC. We measure radial and rotation velocities, star formation histories (SFH) and mean population parameters, such as ages and metallicities, for a sample of five UDG candidates in the Coma cluster. From the radial velocities, we confirm the Coma membership of these galaxies. We find that their rotation properties, if detected at all, are compatible with dwarf-like galaxies. The SFHs of the UDG are dominated by old (˜ 7 Gyr), metal-poor ([M/H] ˜ -1.1) and α-enhanced ([Mg/Fe] ˜ 0.4) populations followed by a smooth or episodic decline which halted ˜ 2 Gyr ago, possibly a sign of cluster-induced quenching. We find no obvious correlation between individual SFH shapes and any UDG morphological properties. The recovered stellar properties for UDGs are similar to those found for DDO 44, a local UDG analogue resolved into stars. We conclude that the UDGs in our sample are extended dwarfs whose properties are likely the outcome of both internal processes, such as bursty SFHs and/or high-spin haloes, as well as environmental effects within the Coma cluster.

NARROW-LINE X-RAY-SELECTED GALAXIES IN THE CHANDRA -COSMOS FIELD. I. OPTICAL SPECTROSCOPIC CATALOG

Energy Technology Data Exchange (ETDEWEB)

Pons, E.; Watson, M. G. [University of Leicester, Leicester (United Kingdom); Elvis, M.; Civano, F. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)

2016-04-20

The COSMOS survey is a large and deep survey with multiwavelength observations of sources from X-rays to the UV, allowing an extensive study of their properties. The central 0.9 deg{sup 2} of the COSMOS field have been observed by Chandra with a sensitivity up to 1.9 × 10{sup −16} erg cm{sup −2} s{sup −1} in the full (0.5–10 keV) band. Photometric and spectroscopic identification of the Chandra -COSMOS (C-COSMOS) sources is available from several catalogs and campaigns. Despite the fact that the C-COSMOS galaxies have a reliable spectroscopic redshift in addition to a spectroscopic classification, the emission-line properties of this sample have not yet been measured. We present here the creation of an emission-line catalog of 453 narrow-line sources from the C-COSMOS spectroscopic sample. We have performed spectral fitting for the more common lines in galaxies ([O ii] λ 3727, [Ne iii] λ 3869, H β , [O iii] λλ 4959, 5007, H α , and [N ii] λλ 6548, 6584). These data provide an optical classification for 151 (i.e., 33%) of the C-COSMOS narrow-line galaxies based on emission-line diagnostic diagrams.

Studies on the effect of AgNP binding on α-amylase structure of porcine pancreas and Bacillus subtilis by multi-spectroscopic methods

International Nuclear Information System (INIS)

Ernest, Vinita; Sekar, Gajalakshmi; Mukherjee, Amitava; Chandrasekaran, N.

2014-01-01

Functionalizing silver nanoparticles (AgNPs) with biomolecules have a number of applications in catalysis, sensing, pharmaceutics and therapy. For the first time, herein we report the interaction of amylase-AgNPs through various spectroscopic techniques. AgNPs are synthesized and characterized by UV–vis spectroscopy, transmission electron microscopy (TEM) and Dynamic Light Scattering (DLS). The binding of AgNPs to α-amylase are investigated by UV–vis, fluorescence, circular dichroism and FTIR spectroscopic techniques. Absorption intensity and Stern–Volmer plots confirmed the formation of the ground state complex with AgNPs. The quenching of the intrinsic protein fluorescence in the presence of different concentrations of AgNP was observed. The apparent binding constant (K) and number of binding sites (n) was calculated from the Stern–Volmer plot was found to be 4.92×10 3 , 3.8×10 3 and 1.57, 1.3 for porcine pancreas and Bacillus subtilis α-amylase, respectively. Far-UV CD studies revealed the characteristic dichoric band at 222 nm for α-helical structure was shifted to 215 nm in porcine pancreatic α-amylase upon AgNP binding. Further, structural conformation change with peak shifts and the possible binding residues was confirmed through FTIR spectroscopy. -- Highlights: • AgNPs were synthesized using modified Creighton's method and characterized. • Structural changes analyzed by UV–vis, fluorescence spectroscopy. • CD and FTIR spectra reveal the secondary structure conformation change. • Potential application in food industry

Studies on the effect of AgNP binding on α-amylase structure of porcine pancreas and Bacillus subtilis by multi-spectroscopic methods

Energy Technology Data Exchange (ETDEWEB)

Ernest, Vinita; Sekar, Gajalakshmi; Mukherjee, Amitava; Chandrasekaran, N., E-mail: nchandrasekaran@vit.ac.in

2014-02-15

Functionalizing silver nanoparticles (AgNPs) with biomolecules have a number of applications in catalysis, sensing, pharmaceutics and therapy. For the first time, herein we report the interaction of amylase-AgNPs through various spectroscopic techniques. AgNPs are synthesized and characterized by UV–vis spectroscopy, transmission electron microscopy (TEM) and Dynamic Light Scattering (DLS). The binding of AgNPs to α-amylase are investigated by UV–vis, fluorescence, circular dichroism and FTIR spectroscopic techniques. Absorption intensity and Stern–Volmer plots confirmed the formation of the ground state complex with AgNPs. The quenching of the intrinsic protein fluorescence in the presence of different concentrations of AgNP was observed. The apparent binding constant (K) and number of binding sites (n) was calculated from the Stern–Volmer plot was found to be 4.92×10{sup 3}, 3.8×10{sup 3} and 1.57, 1.3 for porcine pancreas and Bacillus subtilis α-amylase, respectively. Far-UV CD studies revealed the characteristic dichoric band at 222 nm for α-helical structure was shifted to 215 nm in porcine pancreatic α-amylase upon AgNP binding. Further, structural conformation change with peak shifts and the possible binding residues was confirmed through FTIR spectroscopy. -- Highlights: • AgNPs were synthesized using modified Creighton's method and characterized. • Structural changes analyzed by UV–vis, fluorescence spectroscopy. • CD and FTIR spectra reveal the secondary structure conformation change. • Potential application in food industry.

Novel biosynthesis of Ag-hydroxyapatite: Structural and spectroscopic characterization

Science.gov (United States)

Ruíz-Baltazar, Álvaro de Jesús; Reyes-López, Simón Yobanny; Silva-Holguin, Pamela Nair; Larrañaga, Daniel; Estévez, Miriam; Pérez, Ramiro

2018-06-01

Silver-doped hydroxyapatite (Ag-HAP) was obtained by green synthesis route. The dopant silver nanoparticles (AgNPs) were obtained by biosynthesis based on Melissa officinalis extract. This research is focused on the characterization and the use of the nontoxic and environment-friendly Ag-HAP nanocomposite. The structural and morphological characterization of Ag-HAP nanocomposite was carried out by scanning electron microscopy (SEM), X-ray diffraction, Fourier-transform infrared (FT-IR) and Raman spectroscopy. The obtained nanoparticles exhibited a great interaction with the HAP matrix, performing an Ag-HAP nanocomposite. Changes in the structure of the Ag-HAP nanocomposite were corroborated by the different characterization techniques. Additionally, a homogeneous distribution of the AgNPs on the HAP structure was observed. The heterogeneous nucleation process employed to doping the HAP, offer a functional route to obtain a green composite with potentials applications in multiple fields, such as tissue engineering, bone repair as well as protein. These properties can be evaluated in subsequent studies.

Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

Science.gov (United States)

Sørensen, L. K.; Fleig, T.; Olsen, J.

2009-08-01

Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations

International Nuclear Information System (INIS)

Soerensen, L K; Fleig, T; Olsen, J

2009-01-01

Aimed at obtaining complete and highly accurate potential energy surfaces for molecules containing heavy elements, we present a new general-order coupled cluster method which can be applied in the framework of the spin-free Dirac formalism. As an initial application we present a systematic study of electron correlation and relativistic effects on the spectroscopic and electric properties of the LiCs molecule in its electronic ground state. In particular, we closely investigate the importance of excitations higher than coupled cluster doubles, spin-free and spin-dependent relativistic effects and the correlation of outer-core electrons on the equilibrium bond length, the harmonic vibrational frequency, the dissociation energy, the dipole moment and the static electric dipole polarizability. We demonstrate that our new implementation allows for highly accurate calculations not only in the bonding region but also along the complete potential curve. The quality of our results is demonstrated by a vibrational analysis where an almost complete set of vibrational levels has been calculated accurately.

Comparative investigation on the spectroscopic properties of Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses

Science.gov (United States)

Zhang, Liaolin; Dong, Guoping; Peng, Mingying; Qiu, Jianrong

We report on the spectroscopic properties of Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses. The stimulated absorption and emission cross sections were estimated. Only one emission at 596 nm and 605 nm is observed in Pr3+-doped boro-phosphate and boro-germo-silicate glasses, respectively, while three emissions at 605 nm, 612 nm and 645 nm are observed in Pr3+-doped tellurite glass when excited at 467 nm. The fluorescence lifetime at 600 nm in Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses is 137 μs, 73 μs and 51 μs, respectively. The emissions from Pr3+-doped boro-phosphate, boro-germo-silicate and tellurite glasses show different decay behaviors and can be well explained by multiphonon relaxation theory.

Structures and properties of spatially distorted porphyrins

International Nuclear Information System (INIS)

Golubchikov, Oleg A; Kuvshinova, Elizaveta M; Pukhovskaya, Svetlana G

2005-01-01

The published data on the structures and properties of porphyrins with distorted aromatic macrocycles are generalised and analysed. Data on the crystal structures, spectra and kinetics of formation and dissociation of their coordination derivatives are summarised. It is demonstrated that the distortion of the planar structure of the tetrapyrrole core is one of the most efficient means of controlling spectral, physicochemical and coordination properties of these compounds.

Photoacoustic spectroscopic studies of polycyclic aromatic hydrocarbons

Science.gov (United States)

Zaidi, Zahid H.; Kumar, Pardeep; Garg, R. K.

1999-02-01

Because of their involvement in environmental pollutants, in carcinogenic activity, plastics, pharmaceuticals, synthesis of some laser dyes and presence in interstellar space etc., Polycyclic aromatic hydrocarbons (PAHs) are important. As their structure and properties can be varied systematically, they form a beautiful class of molecules for experimental and quantum chemical investigations. These molecules are being studied for last several years by using conventional spectroscopy. In recent years, Photoacoustic (PA) spectroscopy has emerged as a new non-destructive technique with unique capability and sensitivity. The PA effect is the process of generation of acoustic waves in a sample resulting from the absorption of photons. This technique not only reveals non- radiative transitions but also provides information about forbidden singlet-triplet transitions which are not observed normally by the conventional spectroscopy. The present paper deals with the spectroscopic studies of some PAH molecules by PA spectroscopy in the region 250 - 400 nm. The CNDO/S-CI method is used to calculate the electronic transitions with the optimized geometries. A good agreement is found between the experimental and calculated results.

Effect of gamma radiation on the spectroscopic properties of Bromocresol green-polyvinyl chloride film

International Nuclear Information System (INIS)

Bera, Anuradha; Ram, Surendra; Singh, Shailendra K.; Vaijapurkar, S.G.

2009-01-01

Bromocresol Green (BCG) - Polyvinyl chloride (PVC) film was prepared by dispersing the dye in the polymer matrix in a suitable solvent medium in the presence of an organic base and then solvent casting the formulation in the form of transparent colored film. Preliminary studies through UV-Vis Spectroscopic measurements show that the prepared PVC - dye films was sensitive to gamma radiation almost linearly in the dose range upto 8 kGy range. This spectroscopic change becomes visually distinguishable from 4 kGy onwards until 8 kGy where it finally changes color from green to yellow, beyond which no significant optical change was observed. The gamma response of the film could be tailored by varying the concentration of the pH sensitive dye and the organic base. (author)

Quantum chemical studies on structural, vibrational, nonlinear optical properties and chemical reactivity of indigo carmine dye

Science.gov (United States)

El-Mansy, M. A. M.

2017-08-01

Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.

Influence of the graphene substrate on morphology of the gold thin film. Spectroscopic ellipsometry study

International Nuclear Information System (INIS)

Kostruba, A.M.

2013-01-01

In metal optics gold assumes a special status because of its practical importance in optoelectronic and nanooptical devices, and its role huge increases when occurs combination of gold with two-dimension materials. We performed spectroscopic ellipsometry measurements on evaporated gold, and gold–graphene nanostructures to determine the optical dielectric function across a broad spectral range from 250 to 1000 nm. It was found that the deposition of gold film on the quartz substrate covered by graphene flake leads to significant changes in structural and dielectric properties of thin gold layer. Such changes can be explained by increasing of the gold cluster size. The model fit of the ellipsometric data demonstrates that the bilayer “graphene-gold” nanostructure can be described as a uniform optically homogeneous layer with modified optical properties. We can suggest that graphene flake creates a matrix for epitaxial alignment of the crystalline structure of the gold film during its growing. Effective doping of the graphene by free electrons of the gold clusters tends to decrease the optical contrast at the graphene-gold interface.

Structural, Optical and Ethanol Sensing Properties of Dy-Doped SnO2 Nanoparticles

Science.gov (United States)

Shaikh, F. I.; Chikhale, L. P.; Nadargi, D. Y.; Mulla, I. S.; Suryavanshi, S. S.

2018-04-01

We report a facile co-precipitation synthesis of dysprosium (Dy3+) doped tin oxide (SnO2) thick films and their use as gas sensors. The doping percentage (Dy3+) was varied from 1 mol.% to 4 mol.% with the step of 1 mol.%. As-produced material with varying doping levels were sintered in air; and by using a screen printing technique, their thick films were developed. Prior to sensing performance investigations, the films were examined for structural, morphological and compositional properties using x-ray diffraction, a field emission scanning electron microscope, a transmission electron microscope, selected area electron diffraction, energy dispersive analysis by x-rays, Fourier transform infrared spectroscopy and Raman spectroscopic techniques. The structural analyses revealed formation of single phase nanocrystalline material with tetragonal rutile structure of SnO2. The morphological analyses confirmed the nanocrystalline porous morphology of as-developed material. Elemental analysis defined the composition of material in accordance with the doping concentration. The produced sensor material exhibited good response towards different reducing gases (acetone, ethanol, LPG, and ammonia) at different operating temperatures. The present study confirms that the Dy3+ doping in SnO2 enhances the response towards ethanol with reduction in operating temperature. Particularly, 3 mol.% Dy3+ doped sensor exhibited the highest response (˜ 92%) at an operating temperature of 300°C with better selectivity, fast response (˜ 13 s) and recovery (˜ 22 s) towards ethanol.

Electronic structure and X-ray spectroscopic properties of YbNi_2P_2

International Nuclear Information System (INIS)

Shcherba, I.D.; Bekenov, L.V.; Antonov, V.N.; Noga, H.; Uskokovic, D.; Zhak, O.; Kovalska, M.V.

2016-01-01

Highlights: • We present new experimental and theoretical data for YbNi_2P_2. • The presence of divalent and trivalent Yb ion found in YbNi_2P_2. • The calculation show good agreement with the experimental measurements. - Abstract: X-ray absorption spectrum at the Yb L_3 edge and X-ray emission spectra of Ni and P at the K and L_2_,_3 edges have been studied experimentally and theoretically in the mixed valent compound YbNi_2P_2 with ThCr_2Si_2 type crystal structure. The electronic structure of YbNi_2P_2 is investigated using the fully relativistic Dirac linear muffin-tin orbital (LMTO) band-structure method. The effect of the spin–orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbNi_2P_2 is examined in the frame of the LSDA + SO + U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E_2 transitions have been investigated. A good agreement between the theory and the experiment was found. Both the trivalent and the divalent Yb ions in YbNi_2P_2 are reflected in the experimentally measured Yb L_3 X-ray absorption spectrum simultaneously. We found that the best agreement between the experimental spectrum and sum of the theoretically calculated Yb"2"+ and Yb"3"+ spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.

Correlation between optical and structural properties of copper oxide electrodeposited on ITO glass

Energy Technology Data Exchange (ETDEWEB)

Messaoudi, O., E-mail: olfamassaoudi@gmail.com [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia); Makhlouf, H.; Souissi, A.; Ben assaker, I.; Karyaoui, M. [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia); Bardaoui, A. [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia); Physics department, Taif University (Saudi Arabia); Oueslati, M. [Unité de nano matériaux et photoniques, Faculté des Sciences de Tunis, ElManar1, 2092 Tunis (Tunisia); Chtourou, R. [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia)

2014-10-25

Highlights: • Copper oxide films were grown by electrodeposition method with different applied potential. • Forouhi and Bloomer ellipsometric model were used. • Correlation between structural and optical proprieties was done. - Abstract: In this paper we study the growth of copper oxide (Cu{sub 2}O) thin films on indium tin oxide (ITO)-coated glass substrate by electrochemical deposition. We vary the applied potential from −0.50 to −0.60 V vs. Ag/AgCl in order to have a pure Cu{sub 2}O. The copper oxide thin films properties are obtained using Spectroscopic Ellipsometry (SE) in the frame of the Forouhi and Bloomer model. This model demonstrates that depending on the applied cathodic potential pure or mixed phases of CuO and Cu{sub 2}O can be obtained. Structural, morphological and optical properties are performed in order to confirm the SE results. X-ray diffraction analysis of the films reveals a mixed phase for a potential lower than −0.60V vs. Ag/AgCl while a high purity is obtained for this last potential. The optical band gap energy (E{sub g}) is evaluated using the tauc relation. Pure Cu{sub 2}O having a band gap of E{sub g} = 2.5 eV and a thickness around 900 nm are therefore successfully obtained with an applied potential of −0.60 V. Raman measurements show the characteristic modes of Cu{sub 2}O with a contribution of CuO modes at 618 cm{sup −1}. The intensity of the CuO modes decreases as the applied cathodic potential increases, leading to pure copper oxide layers.

Tribological properties of nanostripe surface structures-a design concept for improving tribological properties

International Nuclear Information System (INIS)

Miyake, K; Nakano, M; Korenaga, A; Mano, H; Ando, Y

2010-01-01

The tribological properties of nanostripe surface structures were investigated using a pin-on-plate tribometer in order to propose a design concept for improving the tribological properties. The authors used four kinds of nanostripe structures consisting of different combinations of materials (Fe-Au, C-SiC, Al-Al 2 O 3 and Al-Pt) fabricated by a process they had previously proposed. The frictional properties of the nanostripe structures depended on the materials that constituted the nanostripes. When the sliding direction in friction tests was parallel to the microgrooves, nanostripe structures remained on all surfaces even after friction tests. Based on the friction test results, the authors considered a design concept for nanostripe structures in tribological applications.

Thiocyanate cadmium(II) complexes of 2,4,6-tri(2-pyridyl)-1,3,5-triazine – Synthesis, structure and luminescence properties

International Nuclear Information System (INIS)

Nawrot, I.; Machura, B.; Kruszynski, R.

2014-01-01

Two new thiocyanate cadmium(II) complexes of 2,4,6-tri(2-pyridyl)-1,3,5-triazine were synthesized and characterized. The resulted complexes [Cd(SCN)(NO 3 )(tptz)(H 2 O)] (1) and [Cd(SCN) 2 (tptz)(MeOH)] (2) were studied by IR, UV–vis spectroscopy and single crystal X-ray analysis. The luminescent properties of 1 and 2 were studied in solution and solid state and compared with the free ligand. To get detailed insight into the electronic structure and spectroscopic properties of [Cd(SCN)(NO 3 )(tptz)(H 2 O)] and [Cd(SCN) 2 (tptz)(MeOH)], the density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed. - Highlights: • Two novel thiocyanate cadmium(II) compounds of 2,4,6-tri(2-pyridyl)-1,3,5-triazine were synthesized. • The compounds were identified by IR, UV–vis spectroscopy and X-ray analysis. • The fluorescence properties of the complexes were examined and compared with the free ligand. • The electronic spectra were investigated at the TD-DFT level employing B3LYP/LANL2DZ

Structural, spectroscopic and cytotoxicity studies of TbF3@CeF3 and TbF3@CeF3@SiO2 nanocrystals

International Nuclear Information System (INIS)

Grzyb, Tomasz; Runowski, Marcin; Dąbrowska, Krystyna; Giersig, Michael; Lis, Stefan

2013-01-01

Terbium fluoride nanocrystals, covered by a shell, composed of cerium fluoride were synthesized by a co-precipitation method. Their complex structure was formed spontaneously during the synthesis. The surface of these core/shell nanocrystals was additionally modified by silica. The properties of TbF 3 @CeF 3 and TbF 3 @CeF 3 @SiO 2 nanocrystals, formed in this way, were investigated. Spectroscopic studies showed that the differences between these two groups of products resulted from the presence of the SiO 2 shell. X-ray diffraction patterns confirmed the trigonal crystal structure of TbF 3 @CeF 3 nanocrystals. High resolution transmission electron microscopy in connection with energy-dispersive X-ray spectroscopy showed a complex structure of the formed nanocrystals. Crystallized as small discs, ‘the products’, with an average diameter around 10 nm, showed an increase in the concentration of Tb 3+ ions from surface to the core of nanocrystals. In addition to photo-physical analyses, cytotoxicity studies were performed on HSkMEC (Human Skin Microvascular Endothelial Cells) and B16F0 mouse melanoma cancer cells. The cytotoxicity of the nanomaterials was neutral for the investigated cells with no toxic or antiproliferative effect in the cell cultures, either for normal or for cancer cells. This fact makes the obtained nanocrystals good candidates for biological applications and further modifications of the SiO 2 shell.Graphical Abstract

Effects of alkali ions on thermal stability and spectroscopic properties of Er{sup 3+}-doped gallogermanate glasses

Energy Technology Data Exchange (ETDEWEB)

Shi, D.M.; Zhao, Y.G.; Wang, X.F.; Liao, G.H. [Department of Materials Science and Engineering, Luoyang Institute of Science and Technology, Luoyang 471023 (China); Zhao, C. [Department of Physics, South China University of Technology, Guangzhou 510641 (China); MOE Key Lab of Specially Functional Materials and Institute of Optical Communication Materials, South China University of Technology, Guangzhou 510641 (China); Peng, M.Y. [MOE Key Lab of Specially Functional Materials and Institute of Optical Communication Materials, South China University of Technology, Guangzhou 510641 (China); Zhang, Q.Y., E-mail: qyzhang@scut.edu.c [MOE Key Lab of Specially Functional Materials and Institute of Optical Communication Materials, South China University of Technology, Guangzhou 510641 (China)

2011-02-01

Since information transportation capacity of optical communication network increases rapidly, new optical materials are always demanded with gain bandwidth desirably much broader than traditional erbium-doped silica fiber amplifier (EDFA). We show here in this paper the erbium-doped gallogermanate glasses with a full-width at half-maximum (FWHM) more than 50 nm. Incorporation of alkali ions such as Li{sup +}, Na{sup +}, K{sup +} into the system can on the one hand improve the thermal stability of the glasses, and on the other hand enhance the emission at 1.5 {mu}m due to the {sup 4}I{sub 13/2{yields}}{sup 4}I{sub 15/2} transition of Er{sup 3+} and suppress the upconversion process at the same time. This particularly works best for the case of K{sup +} inclusion. This work might give a general idea on controlling the Er{sup 3+} luminescence by simply adjusting the glass component and find a potential laser glass applicable to developing new broadband fiber amplifier. -- Research highlights: {yields} We report on spectroscopic properties of Er{sup 3+}-doped Ga{sub 2}O{sub 3}-GeO{sub 2}-R{sub 2}O (GGR, R=Li, Na and K) glasses for 1.53 {mu}m fiber amplifier. Effects of alkali metal ions on the thermal stability and spectroscopic properties of Er{sup 3+}-doped GGR glasses have been investigated. {yields} Incorporation of alkali ions such as Li{sup +}, Na{sup +}, K{sup +} into the system can on the one hand improve the thermal stability of the glasses, and on the other hand enhance the emission at 1.5 {mu}m due to the {sup 4}I{sub 13/2{yields}}{sup 4}I{sub 15/2} transition of Er{sup 3+} and suppress the upconversion process at the same time. This particularly works best for the case of K{sup +} inclusion. This work might give a general idea on controlling the Er{sup 3+} luminescence by simply adjusting the glass component and find a potential laser glass applicable to developing new broadband fiber amplifier.

Molecular Structure-Affinity Relationship of Flavonoids in Lotus Leaf (Nelumbo nucifera Gaertn.) on Binding to Human Serum Albumin and Bovine Serum Albumin by Spectroscopic Method.

Science.gov (United States)

Tang, Xiaosheng; Tang, Ping; Liu, Liangliang

2017-06-23

Lotus leaf has gained growing popularity as an ingredient in herbal formulations due to its various activities. As main functional components of lotus leaf, the difference in structure of flavonoids affected their binding properties and activities. In this paper, the existence of 11 flavonoids in lotus leaf extract was confirmed by High Performance Liquid Chromatography (HPLC) analysis and 11 flavonoids showed various contents in lotus leaf. The interactions between lotus leaf extract and two kinds of serum albumins (human serum albumin (HSA) and bovine serum albumin (BSA)) were investigated by spectroscopic methods. Based on the fluorescence quenching, the interactions between these flavonoids and serum albumins were further checked in detail. The relationship between the molecular properties of flavonoids and their affinities for serum albumins were analyzed and compared. The hydroxylation on 3 and 3' position increased the affinities for serum albumins. Moreover, both of the methylation on 3' position of quercetin and the C₂=C₃ double bond of apigenin and quercetin decreased the affinities for HSA and BSA. The glycosylation lowered the affinities for HSA and BSA depending on the type of sugar moiety. It revealed that the hydrogen bond force played an important role in binding flavonoids to HSA and BSA.

Structural and spectroscopic properties of the second generation phosphorus-viologen "molecular asterisk".

Science.gov (United States)

Furer, V L; Vandukov, A E; Katir, N; Majoral, J P; El Kadib, A; Caminade, A M; Bousmina, M; Kovalenko, V I

2013-11-01

The FTIR and FT Raman spectra of the second generation phosphorus-viologen "molecular asterisk" G2 built from cyclotriphosphazene core with 12 viologen units and 6 terminal phosphonate groups have been recorded and analyzed. The experimental X-ray data of 1,1-bis(4-formylbenzyl)-4,4'-bipyridinium bis(hexaflurophosphate) was used in molecular modeling studies. The optimization of isolated 1,1-bis(4-formylbenzyl)-4,4'-bipyridinium (BFBP) molecule without counter ions PF6(-) does not lead to significant changes of dihedral angles, thus the molecular conformation does not depend on interactions with the counter ions. The structural optimization and normal mode analysis were performed for G2 on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that G2 has a kind of "egg timer" structure with planar OC6H4CHNN(CH3) fragments and slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G2 were interpreted by means of potential energy distribution. Copyright © 2013 Elsevier B.V. All rights reserved.

Shell model and spectroscopic factors

International Nuclear Information System (INIS)

Poves, P.

2007-01-01

In these lectures, I introduce the notion of spectroscopic factor in the shell model context. A brief review is given of the present status of the large scale applications of the Interacting Shell Model. The spectroscopic factors and the spectroscopic strength are discussed for nuclei in the vicinity of magic closures and for deformed nuclei. (author)

Structure and photoluminescence of films composed of carbon nanoflakes

Energy Technology Data Exchange (ETDEWEB)

Wang, Yi, E-mail: wangyi@cqut.edu.cn [College of Mechanical Engineering, Chongqing University of Technology, 69 Hongguang Rd, Lijiatuo, Banan District, Chongqing 400054, P R China (China); Li, Lin [College of Chemistry, Chongqing Normal University, Chongqing 401331, P R China (China); Cheng, Qijin [School of Energy Research, Xiamen University, Xiamen 361005, P R China (China); He, Chunlin [Liaoning Provincial Key Laboratory of Advanced Materials, Shenyang University, Shenyang 110044, P R China (China)

2015-05-15

Carbon nanoflake films (CNFFs) were directly synthesized by plasma-enhanced hot filament chemical vapor deposition. The results of field emission scanning electron microscope, transmission electron microscope, micro-Raman spectroscope, X-ray photoelectron spectroscope and Fourier transform infrared spectroscope indicate that the CNFFs are composed of bending carbon nanoflakes with the hydrocarbon and hydroxyl functional groups, and the carbon nanoflakes become thin in a long deposition time. The structural change of carbon nanoflakes is related to the formation of structural units and the aggregation of hydrocarbon radicals near the carbon nanoflakes. Moreover, the photoluminescence (PL) properties of CNFFs were studied in a Ramalog system and a PL spectroscope. The PL results indicate that the PL intensity of CNFFs is lowered with the increase of thickness of CNFFs. The lowering of PL intensity for the thick CNFFs originates from the effect of more dangling bonds in the CNFFs. In addition, we studied the structural difference of carbon nanoflakes grown by different CVD systems and the PL difference of carbon nanoflakes in different measurement systems. The results achieved here are important to control the growth and structure of graphene-based materials and fabricate the optoelectronic devices related to carbon-based materials. - Highlights: • Carbon nanoflake films (CNFFs) were synthesized by PEHFCVD. • The structure of CNFFs is related to the aggregation of carbon hydrocarbon radicals. • The PL intensity of CNFFs is lowered with the thickness increase of CNFFs. • The change of PL intensity of CNFFs is due to the dangling bonds in CNFFs. • The widening of PL bands of CNFFs results from the diversity of carbon nanofalkes.

The Auger-spectroscopic study of the elemental composition of the fracture surface of titanic alloy vt-22 with different structure

International Nuclear Information System (INIS)

Tkachenko, E.A.; Chokin, K.Sh.; Masyagin, V.E.; Chasnikov, A.I.

2002-01-01

High titanium alloys belong to a group of materials with high thermal stability and strength-to-weight ratio, which, for example, are widely used in aviation. The structure and properties of this materials strongly depends on variations of their elemental composition. In the dependence on the content of alloying elements the structure after the hardening from β-phase changes that, in its turn, leads to the alteration of the mechanical properties. So, the study of the redistribution of the impurity and alloying elements at straining the alloys with different structures that associated with premature destruction of construction components made of the titanic alloys is of great interest. The present work performs the results of the Auger spectroscopic investigation of the elemental composition of the alloy VT-22 fraction surface. This investigation was fulfilled for the alloy samples with different structure: laminated (L), globular (G), and laminated-globular ones with the plasticity level 1280-1350 MPa. The alterations of the elemental concentrations on the fracture surface have been estimated with the special Auger-spectrometer (OSIPR-1). The analysis of the fracture surface for samples with L- and G-structures right after the destruction at different velocities have shown the enrichment of the surface with aluminium, oxygen, and carbon in bound state as titan carbide (TiC). At this, the content of these elements decreases with the growth of the test velocity. The impurities in the samples with different structures behave as follows. In the sample with L-structure sulphur, phosphorus, and calcium on the fracture surface have been detected. At this, with the growth of the test velocity their concentration increases, but not significantly. In the samples with G-structure sulphur presents on the surface only at great straining velocities, and phosphorus is absent. At the analysis of the obtained results, one should note that the fracture surface is being enriched

Mueller-matrix ellipsometry studies of optically active structures in scarab beetles

Directory of Open Access Journals (Sweden)

Arwin H.

2010-06-01

Full Text Available The complexity of multilayers, photonic crystals, metamaterials and other artificial materials has promoted the use of spectroscopic, variable angle, generalized and Mueller-matrix ellipsometry. Naturally occurring structures may show even higher complexity than artificial structures but with a more narrow range of constituent materials. Fascinating reflection properties result from intricate photonic structures in, for instance, the wing scales and cuticles of insects. Currently there is a large interest to explore such functional supramolecular architectures for exploitation in nanotechnology. In this study, Mueller-matrix spectroscopic ellipsometry is applied in the spectral range of 250 to 1000 nm to investigate optical response and structures of the cuticle of Scarab beetles of the Cetoniinae subfamily. The cuticle of Cetonia aurata (the rose chafer, la cétoine dorée is green with a metallic appearance and reflects left-handed circular/elliptically polarized light. It has been suggested that the polarization of this metallic gloss is caused by a helical structure in the chitinous cuticle. We find that the polarization effect is limited to the narrow spectral range 470-550 nm whereas for shorter or longer wavelengths the reflection properties are similar to those from a near-dielectric material. Model calculations and parameterization of the nanostructure employing a heliocoidal structure are discussed. As a comparison the polarization effects from light reflected from two other beetles will be presented. Coptomia laevis has a similar appearance as Cetonia aurata but has very different polarization properties. The golden Plusiotis argentiola has very interesting properties showing both left and right-handed polarization depending on incidence angle and wavelength.

SSGSS: THE SPITZER–SDSS–GALEX SPECTROSCOPIC SURVEY

International Nuclear Information System (INIS)

O'Dowd, Matthew J.; Schiminovich, David; Johnson, Benjamin D.; Treyer, Marie A.; Martin, Christopher D.; Wyder, Ted K.; Charlot, Stéphane; Heckman, Timothy M.; Martins, Lucimara P.; Seibert, Mark; Van der Hulst, J. M.

2011-01-01

The Spitzer-SDSS-GALEX Spectroscopic Survey (SSGSS) provides a new sample of 101 star-forming galaxies at z < 0.2 with unprecedented multi-wavelength coverage. New mid- to far-infrared spectroscopy from the Spitzer Space Telescope is added to a rich suite of previous imaging and spectroscopy, including ROSAT, Galaxy Evolution Explorer, Sloan Digital Sky Survey, Two Micron All Sky Survey, and Spitzer/SWIRE. Sample selection ensures an even coverage of the full range of normal galaxy properties, spanning two orders of magnitude in stellar mass, color, and dust attenuation. In this paper we present the SSGSS data set, describe the science drivers, and detail the sample selection, observations, data reduction, and quality assessment. Also in this paper, we compare the shape of the thermal continuum and the degree of silicate absorption of these typical, star-forming galaxies to those of starburst galaxies. We investigate the link between star formation rate, infrared luminosity, and total polycyclic aromatic hydrocarbon luminosity, with a view to calibrating the latter for spectral energy distribution models in photometric samples and at high redshift. Last, we take advantage of the 5-40 μm spectroscopic and far-infrared photometric coverage of this sample to perform detailed fitting of the Draine et al. dust models, and investigate the link between dust mass and star formation history and active galactic nucleus properties.

Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

Science.gov (United States)

Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

2018-05-01

In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

Spectroscopic and neutron detection properties of rare earth and titanium doped LiAlO 2 single crystals

Energy Technology Data Exchange (ETDEWEB)

Dickens, Peter T.; Marcial, José; McCloy, John; McDonald, Benjamin S.; Lynn, Kelvin G.

2017-10-01

In this study, LiAlO2 crystals doped with rare-earth elements and Ti were produced by the CZ method and spectroscopic and neutron detection properties were investigated. Photoluminescence revealed no clear luminescent activation of LiAlO2 by the rare-earth dopants though some interesting luminescence was observed from secondary phases within the crystal. Gamma-ray pulse height spectra collected using a 137Cs source exhibited only a Compton edge for the crystals. Neutron modeling using Monte Carlo N-Particle Transport Code revealed most neutrons used in the detection setup are thermalized, and while using natural lithium in the crystal growth, which contains 7.6 % 6Li, a 10 mm Ø by 10 mm sample of LiAlO2 has a 70.7 % intrinsic thermal neutron capture efficiency. Furthermore, the pulse height spectra collected using a 241Am-Be neutron source demonstrated a distinct neutron peak.

Structural Properties of the Cr(III)-Fe(III) (Oxy)Hydroxide Compositional Series: Insights for a Nanomaterial 'Solid Solution'

International Nuclear Information System (INIS)

Tang, Y.; Zhang, L.; Michel, F.M.; Harrington, R.; Parise, J.B.; Reeder, R.J.

2010-01-01

Chromium(III) (oxy)hydroxide and mixed Cr(III)-Fe(III) (oxy)hydroxides are environmentally important compounds for controlling chromium speciation and bioaccessibility in soils and aquatic systems and are also industrially important as precursors for materials and catalyst synthesis. However, direct characterization of the atomic arrangements of these materials is complicated because of their amorphous X-ray properties. This study involves synthesis of the complete Cr(III)-Fe(III) (oxy)hydroxide compositional series, and the use of complementary thermal, microscopic, spectroscopic, and scattering techniques for the evaluation of their structural properties. Thermal analysis results show that the Cr end member has a higher hydration state than the Fe end member, likely associated with the difference in water exchange rates in the first hydration spheres of Cr(III) and Fe(III). Three stages of weight loss are observed and are likely related to the loss of surface/structural water and hydroxyl groups. As compared to the Cr end member, the intermediate composition sample shows lower dehydration temperatures and a higher exothermic transition temperature. XANES analysis shows Cr(III) and Fe(III) to be the dominant oxidation states. XANES spectra also show progressive changes in the local structure around Cr and Fe atoms over the series. Pair distribution function (PDF) analysis of synchrotron X-ray total scattering data shows that the Fe end member is nanocrystalline ferrihydrite with an intermediate-range order and average coherent domain size of ∼27 (angstrom). The Cr end member, with a coherent domain size of ∼10 (angstrom), has only short-range order. The PDFs show progressive structural changes across the compositional series. High-resolution transmission electron microscopy (HRTEM) results also show the loss of structural order with increasing Cr content. These observations provide strong structural evidence of chemical substitution and progressive structural

Structural, electronic, topological and vibrational properties of a series of N-benzylamides derived from Maca (Lepidium meyenii) combining spectroscopic studies with ONION calculations

Science.gov (United States)

Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

2016-02-01

In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.

Effect of Nb doping on the structural, morphological, optical and electrical properties of RF magnetron sputtered In{sub 2}O{sub 3} nanostructured films

Energy Technology Data Exchange (ETDEWEB)

Reshmi Krishnan, R.; Chalana, S.R.; Suresh, S.; Sudheer, S.K.; Mahadevan Pillai, V.P. [Department of Optoelectronics, University of Kerala (India); Sudarsanakumar, C. [School of Pure and Applied Physics, Mahatma Gandhi University, Kerala (India); Santhosh Kumar, M.C. [Optoelectronic Materials and Devices Lab, Department of Physics, National Institute of Technology, Tiruchirappalli (India)

2017-01-15

Undoped and niobium (Nb) doped indium oxide (In{sub 2}O{sub 3}) thin films are prepared by radio frequency magnetron sputtering technique. The effect of Nb on the structural, morphological, optical and electrical properties of In{sub 2}O{sub 3}films are analyzed using techniques such as X-ray diffraction (XRD), micro-Raman spectroscopy, X-ray photoelectron spectroscopy, atomic force microscopy, field emission scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy, UV-visible spectroscopy, spectroscopic ellipsometry, photoluminescence spectroscopy and Hall effect measurements. XRD analysis reveals that the as-deposited undoped and Nb doped films are polycrystalline in nature with cubic bixbyite structure. Raman analysis supports the presence of cubic bixbyite structure of In{sub 2}O{sub 3}in the films. XPS analysis shows a decrease of oxygen deficiency due to Nb and the existence of Nb as Nb{sup 4+} in the In{sub 2}O{sub 3}lattice. The band gap energy of the films increases with increase in Nb concentration. PL spectra reveal intense UV and visible emissions in all the films. Optical constants of the films are determined using spectroscopic ellipsometry. The thickness of films estimated using FESEM and ellipsometry are in good agreement. The carrier concentration, mobility and nature of carriers are measured using Hall measurement technique in Van der Pauw configuration at room temperature. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Characterization of μc-Si:H/a-Si:H tandem solar cell structures by spectroscopic ellipsometry

International Nuclear Information System (INIS)

Murata, Daisuke; Yuguchi, Tetsuya; Fujiwara, Hiroyuki

2014-01-01

In order to perform the structural characterization of Si thin-film solar cells having submicron-size rough textured surfaces, we have developed an optical model that can be utilized for the spectroscopic ellipsometry (SE) analysis of a multilayer solar cell structure consisting of hydrogenated amorphous silicon (a-Si:H) and microcrystalline silicon (μc-Si:H) layers fabricated on textured SnO 2 :F substrates. To represent the structural non-uniformity in the textured structure, the optical response has been calculated from two regions with different thicknesses of the Si layers. Moreover, in the optical model, the interface layers are modeled by multilayer structures assuming two-phase composites and the volume fractions of the phases in the layers are controlled by the structural curvature factor. The polarized reflection from the μc-Si:H layer that shows extensive surface roughening during the growth has also been modeled. In this study, a state-of-the-art solar cell structure with the textured μc-Si:H (2000 nm)/ZnO (100 nm)/a-Si:H (200 nm)/SnO 2 :F/glass substrate structure has been characterized. The μc-Si:H/a-Si:H textured structure deduced from our SE analysis shows remarkable agreement with that observed by transmission electron microscopy. From the above results, we have demonstrated the high-precision characterization of highly-textured μc-Si:H/a-Si:H solar cell structures. - Highlights: • Characterization of textured μc-Si:H/a-Si:H solar cell structures by ellipsometry • A new optical model using surface area and multilayer models • High precision characterization of submicron-range rough interface structures

Structural, Spectroscopic (FT-IR, Raman and NMR, Non-linear Optical (NLO, HOMO-LUMO and Theoretical (DFT/CAM-B3LYP Analyses of N-Benzyloxycarbonyloxy-5-Norbornene-2,3-Dicarboximide Molecule

Directory of Open Access Journals (Sweden)

Nuri ÖZTÜRK

2018-02-01

Full Text Available The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5 molecule has been done using 1H and 13C NMR chemical shifts, FT-IR and Raman spectroscopies. Conformational forms have been determined depending on orientation of N-benzyloxycarbonyloxy and 5-norbornene-2,3-dicarboximide (NDI groups of the title compound. The structural geometric optimizations, vibrational wavenumbers, NMR chemical shifts (in vacuum and chloroform and HOMO-LUMO analyses for all conformers of the title molecule have been done with DFT/CAM-B3LYP method at the 6-311++G(d,p basis set. Additionally, based on the calculated HOMO and LUMO energy values, some molecular properties such as ionization potential (I, electron affinity (A, electronegativity (χ, chemical hardness (h, chemical softness (z, chemical potential (μ and electrophilicity index (w parameters are determined for all conformers. The non-linear optical (NLO properties have been studied for the title molecule. We can say that the experimental spectral data are in accordance with calculated values.

Isolation, structure, and synthesis of viridic acid, a new tetrapeptide mycotoxin of Penicillium viridicatum Westling

International Nuclear Information System (INIS)

Holzapfel, C.W.; Koekemoer, J.M.; Van Dyk, M.S.

1986-01-01

The isolation of a new toxic metabolite, viridic acid, from Penicillium viridicatum Westling is described. The chemical and spectroscopic properties of the compound are interpreted in terms of the tetrapeptide structure (N,N-dimethyl-o-aminobenzoyl)-glycyl-(N'-methyl-L-valyl)-o-aminobenzoic acid. The structure and chirality of viridic acid were confirmed by total synthesis

The use of gum Arabic as "Green" stabilizer of poly(aniline) nanocomposites: a comprehensive study of spectroscopic, morphological and electrochemical properties.

Science.gov (United States)

Quintanilha, Ronaldo C; Orth, Elisa S; Grein-Iankovski, Aline; Riegel-Vidotti, Izabel C; Vidotti, Marcio

2014-11-15

Herein we show the synthesis and characterization of water dispersible composites formed by poly(aniline) and the natural polymer gum Arabic (GA), used as stabilizer. The materials were synthesized via a rapid and straightforward method and were fully characterized by different techniques such as UV-Vis, Raman, FTIR, TEM, SEM and cyclic voltammetry. TEM and SEM images revealed that the proportion of stabilizer highly influences the growth mechanism of the nanostructures. It was found spherical particles, elongated structures and large agglomerates at the lower, intermediate and at the higher GA amount, respectively. Accordingly to fluorescence spectra, different hydrophobic structures are formed depending on the GA amount in aqueous solutions, possibly acting as hosting sites for the PANI growth. In order to further study the PANI polymerization in the presence of GA, kinetics experiments were performed and showed that nucleation is the limiting step for the composite growth and a model is proposed. Spectroscopic experiments showed that the presence of GA affects the PANI conformation, avoiding the formation of phenazine structures which highly impairs the electroactivity of PANI. The material integrity is achieved by strong hydrogen bond interactions between PANI and GA as evidenced by the study of specific NH bands in FTIR and Raman analyses. The intensity of the hydrogen bonds decreased upon higher amounts of GA, probably due to steric impediment around the NH sites. Cyclic voltammograms showed a good electroactivity behavior of the modified electrodes presenting distinguishable diffusional processes through the adsorbed composites. By this way, we have thoroughly investigated the formation and properties of new conducting polymer composite materials. Taken into account the low toxicity of GA and the excellent dispersity in water, the materials can successfully be applied in bioelectrochemical applications or as green corrosion inhibitors. Copyright © 2014

Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes

Directory of Open Access Journals (Sweden)

Alimmari Adel

2012-07-01

Full Text Available Abstract Background A series of some novel arylazo pyridone dyes was synthesized from the corresponding diazonium salt and 6-hydroxy-4-phenyl-3-cyano-2-pyridone using a classical reaction for the synthesis of the azo compounds. Results The structure of the dyes was confirmed by UV-vis, FT-IR, 1H NMR and 13C NMR spectroscopic techniques and elemental analysis. The solvatochromic behavior of the dyes was evaluated with respect to their visible absorption properties in various solvents. Conclusions The azo-hydrazone tautomeric equilibration was found to depend on the substituents as well as on the solvent. The geometry data of the investigated dyes were obtained using DFT quantum-chemical calculations. The obtained calculational results are in very good agreement with the experimental data.

Nanostructure characterization of high k materials by spectroscopic ellipsometry

International Nuclear Information System (INIS)

Pereira, L.; Aguas, H.; Fortunato, E.; Martins, R.

2006-01-01

In this work, the optical and structural properties of high k materials such as tantalum oxide and titanium oxide were studied by spectroscopic ellipsometry, where a Tauc-Lorentz dispersion model based in one (amorphous films) or two oscillators (microcrystalline films) was used. The samples were deposited at room temperature by radio frequency magnetron sputtering and then annealed at temperatures from 100 to 500 deg. C. Concerning the tantalum oxide films, the increase of the annealing temperature, up to 500 deg. C does not change the amorphous nature of the films, increasing, however, their density. The same does not happen with the titanium oxide films that are microcrystalline, even when deposited at room temperature. Data concerning the use of a four-layer model based on one and two Tauc-Lorentz dispersions is also discussed, emphasizing its use for the detection of an amorphous incubation layer, normally present on microcrystalline films grown by sputtering

The VIMOS Ultra Deep Survey first data release: Spectra and spectroscopic redshifts of 698 objects up to zspec 6 in CANDELS

Science.gov (United States)

Tasca, L. A. M.; Le Fèvre, O.; Ribeiro, B.; Thomas, R.; Moreau, C.; Cassata, P.; Garilli, B.; Le Brun, V.; Lemaux, B. C.; Maccagni, D.; Pentericci, L.; Schaerer, D.; Vanzella, E.; Zamorani, G.; Zucca, E.; Amorin, R.; Bardelli, S.; Cassarà, L. P.; Castellano, M.; Cimatti, A.; Cucciati, O.; Durkalec, A.; Fontana, A.; Giavalisco, M.; Grazian, A.; Hathi, N. P.; Ilbert, O.; Paltani, S.; Pforr, J.; Scodeggio, M.; Sommariva, V.; Talia, M.; Tresse, L.; Vergani, D.; Capak, P.; Charlot, S.; Contini, T.; de la Torre, S.; Dunlop, J.; Fotopoulou, S.; Guaita, L.; Koekemoer, A.; López-Sanjuan, C.; Mellier, Y.; Salvato, M.; Scoville, N.; Taniguchi, Y.; Wang, P. W.

2017-04-01

This paper describes the first data release (DR1) of the VIMOS Ultra Deep Survey (VUDS). The VUDS-DR1 is the release of all low-resolution spectroscopic data obtained in 276.9 arcmin2 of the CANDELS-COSMOS and CANDELS-ECDFS survey areas, including accurate spectroscopic redshifts zspec and individual spectra obtained with VIMOS on the ESO-VLT. A total of 698 objects have a measured redshift, with 677 galaxies, two type-I AGN, and a small number of 19 contaminating stars. The targets of the spectroscopic survey are selected primarily on the basis of their photometric redshifts to ensure a broad population coverage. About 500 galaxies have zspec > 2, 48of which have zspec > 4; the highest reliable redshifts reach beyond zspec = 6. This data set approximately doubles the number of galaxies with spectroscopic redshifts at z > 3 in these fields. We discuss the general properties of the VUDS-DR1 sample in terms of the spectroscopic redshift distribution, the distribution of Lyman-α equivalent widths, and physical properties including stellar masses M⋆ and star formation rates derived from spectral energy distribution fitting with the knowledge of zspec. We highlight the properties of the most massive star-forming galaxies, noting the wide range in spectral properties, with Lyman-α in emission or in absorption, and in imaging properties with compact, multi-component, or pair morphologies. We present the catalogue database and data products. All VUDS-DR1 data are publicly available and can be retrieved from a dedicated query-based database. Future VUDS data releases will follow this VUDS-DR1 to give access to the spectra and associated measurement of 8000 objects in the full 1 square degree of the VUDS survey. Based on data obtained with the European Southern Observatory Very Large Telescope, Paranal, Chile, under Large Program 185.A-0791. http://cesam.lam.fr/vuds

VLBA Observations of Low Luminosity Flat Spectrum Radio Galaxies and BL Lac Objects: Polarisation Properties

Science.gov (United States)

Bondi, M.; Dallacasa, D.; Stanghellini, C.; Marchã, M. J. M.

We obtained two-epoch VLBA observations at 5 GHz of a list of radio galaxies drawn from the 200 mJy sample (Marcha et al. 1996). The objects selected for milli-arcsecond scale observations are classified, on the basis of their optical spectroscopic and polarimetric properties, as BL Lac objects, normal weak line radio galaxies, broad line radio galaxies, and transition objects (those with intermediate properties). We present preliminary results on the radio polarization properties, on the milli-arcsecond scale, of objects with different optical properties and discuss structural variations detected from the two epochs.

Optical properties of monodispersive FePt nanoparticle films

Energy Technology Data Exchange (ETDEWEB)

Lee, S.J.; Lo, C.C.H. [Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Yu, A.C.C. [Sony Corporation, Sendai Technology Center, 3-4-1 Sakuragi, Miyagi 985-0842 (Japan); Fan, M. [Center for Sustainable Environmental Technologies, Iowa State University, Ames, IA 50011 (United States)

2004-10-01

The optical properties of monodispersive FePt nanoparticle films were investigated using spectroscopic ellipsometry in the energy range of 1.5 to 5.5 eV. The monodispersive FePt nanoparticle film was stabilized on a Si substrate by means of an organosilane coupling film, resulting in the formation of a (Si/SiO{sub 2}/APTS/FePt nanoparticles monolayer) structure. Multilayer optical models were employed to study the contribution of the FePt nanoparticles to the measured optical properties of the monodispersive FePt nanoparticle film, and to estimate the optical properties of the FePt nanoparticle layer. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Real time spectroscopic ellipsometry investigation of homoepitaxial GaN grown by plasma assisted molecular beam epitaxy

Energy Technology Data Exchange (ETDEWEB)

Kim, Tong-Ho; Choi, Soojeong; Wu, Pae; Brown, April [Department of Electrical and Computer Engineering, Duke University, 128 Hudson Hall, Durham, NC (United States); Losurdo, Maria; Giangregorio, Maria M.; Bruno, Giovanni [Institute of Inorganic Methodologies and of Plasmas, IMIP-CNR and INSTM UdR Bari, via Orabona, 4, 70126 Bari (Italy); Moto, Akihiro [Innovation Core SEI, Inc., 3235 Kifer Road, Santa Clara, CA 95051 (United States)

2006-06-15

The growth of GaN by plasma assisted molecular beam epitaxy on GaN template substrates (GaN on sapphire) is investigated with in-situ multi-channel spectroscopic ellipsometry. Growth is performed under various Ga/N flux ratios at growth temperatures in the range 710-780 C. The thermal roughening of the GaN template caused by decomposition of the surface is investigated through the temporal variation of the GaN pseudodielectric function over the temperature range of 650 C to 850 C. The structural, morphological, and optical properties are also discussed. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Multiphase composite coatings: structure and properties

International Nuclear Information System (INIS)

Yurov, V M; Guchenko, S A; Platonova, E S; Syzdykova, A Sh; Lysenko, E N

2015-01-01

The paper discusses the results of the research into the formation of ion-plasma multiphase coatings. The types of the formed structures are found to be not so diverse, as those formed, for example, in alloy crystallization. The structures observed are basically of globular type and, more rarely, of unclosed dissipative and cellular structures. It is shown that the properties of the coating formed in deposition are largely determined by its surface energy or surface tension. Since the magnitude of the surface tension (surface energy) in most cases is an additive quantity, each of the elements of the coating composition contributes to the total surface energy. In case of simultaneous sputtering of multiphase cathodes, high entropy coatings with an ordered cellular structure and improved mechanical properties are formed. (paper)

Theoretical studies on band structure and optical properties of 3C-SiC by FPLAPW

International Nuclear Information System (INIS)

Xu, P.; Xie, C.; Xu, F.; Pan, H.

2004-01-01

Full text: SiC has attracted more interests because of its great technological importance in microelectronic and photoelectronic devices. We have studied the band structure and optical properties of 3C-SiC by using a Full Potential Linearized Augmented Plane Waves (FPLAPW) method. The partial density of states (DOS) of Si and C atoms as well as the band structure of 3C-SiC are presented. The calculated band gap is 1.30eV, which is much less than the experimental value. It is attributed to a deficiency of the local density theory. The imaginary part of the dielectric function has been obtained directly from the band structure calculation. With the band gap correction, the real part of the dielectric function has been derived from the imaginary part by Kramers Kronig (K-K) dispersion relationship. The calculated results are in good agreement with the results measured by Petalas et al. by using ultraviolet spectroscopic ellipsometry in the photon energy range of 5eV-10eV. The band-to-band transition can be identified from the critical points exhibited in the calculated dielectric function, which is consistent with the experimental results of Petalas et al. The refractive index, extinction coefficient and reflectivity have also been calculated from obtained dielectric function, which are in agreement with the experimental results of Logothetidis and Lambrecht

Spectroscopic properties of the B meson

Directory of Open Access Journals (Sweden)

Devlani Nayneshkumar

2015-01-01

Full Text Available Investigation of the B(bq̄; q = u, d meson properties is carried out using variational method within phenomenological quark antiquark potential(coulomb plus power model using the Gaussian wave function. O(1/m correction to the potential energy term and relativistic corrections to the kinetic energy term of the hamiltonian are incorporated. Spin-orbit, spin-spin and tensor interactions are employed to obtain the mass spectra. Various other properties such as the decay constants, e1 and m1 transitions are also obtained

Influence of silver nanoparticles on the spectroscopic properties of Sm3+ doped boro-phosphate glasses

Science.gov (United States)

Suthanthirakumar, P.; Marimuthu, K.

2016-05-01

The Sm3+ doped novel boro-phosphate glasses containing silver nanoparticles (NPs) (SmBPxA) have been prepared following the melt quenching technique and their structural and spectroscopic behavior were studied through HR-TEM, optical absorption and photoluminescence spectral measurements. The TEM analysis validates the existence of Ag NPs with an average diameter of ~8 nm. The Surface plasmon resonance (SPR) band of silver NPs was found at around 600 nm from the absorption spectrum of the Sm3+ ions free glass sample. The optical band gap energy (Eopt) corresponding to the direct and indirect allowed transitions and the Urbach energy (ΔE) values were determined from the absorption spectral measurements. The luminescence intensity is found to get enhance when the Ag NPs were embedded along with the Sm3+ ions in the prepared glasses due to the local electric field effect around the rare earth (RE) ion site produced by the SPR of Ag NPs.

Nonlinear optical and G-Quadruplex DNA stabilization properties of novel mixed ligand copper(II) complexes and coordination polymers: Synthesis, structural characterization and computational studies

Science.gov (United States)

Rajasekhar, Bathula; Bodavarapu, Navya; Sridevi, M.; Thamizhselvi, G.; RizhaNazar, K.; Padmanaban, R.; Swu, Toka

2018-03-01

The present study reports the synthesis and evaluation of nonlinear optical property and G-Quadruplex DNA Stabilization of five novel copper(II) mixed ligand complexes. They were synthesized from copper(II) salt, 2,5- and 2,3- pyridinedicarboxylic acid, diethylenetriamine and amide based ligand (AL). The crystal structure of these complexes were determined through X-ray diffraction and supported by ESI-MAS, NMR, UV-Vis and FT-IR spectroscopic methods. Their nonlinear optical property was studied using Gaussian09 computer program. For structural optimization and nonlinear optical property, density functional theory (DFT) based B3LYP method was used with LANL2DZ basis set for metal ion and 6-31G∗ for C,H,N,O and Cl atoms. The present work reveals that pre-polarized Complex-2 showed higher β value (29.59 × 10-30e.s.u) as compared to that of neutral complex-1 (β = 0.276 × 10-30e.s.u.) which may be due to greater advantage of polarizability. Complex-2 is expected to be a potential material for optoelectronic and photonic technologies. Docking studies using AutodockVina revealed that complex-2 has higher binding energy for both G-Quadruplex DNA (-8.7 kcal/mol) and duplex DNA (-10.1 kcal/mol). It was also observed that structure plays an important role in binding efficiency.

Structural Properties of Ferroelectric Perovskites

National Research Council Canada - National Science Library

Vanderbilt, David

1998-01-01

Under this research grant, we carried out realistic first-principles computer calculations of the ground-state and finite-temperature structural and dielectric properties of cubic perovskite materials...

Theoretical Investigation of OCN(-) Charge Transfer Complexes in Condensed Phase Media: Spectroscopic Properties in Amorphous Ice

Science.gov (United States)

Park, Jin-Young; Woon, David E.

2004-01-01

Density functional theory (DFT) calculations of cyanate (OCN(-)) charge-transfer complexes were performed to model the "XCN" feature observed in interstellar icy grain mantles. OCN(-) charge-transfer complexes were formed from precursor combinations of HNCO or HOCN with either NH3 or H2O. Three different solvation strategies for realistically modeling the ice matrix environment were explored, including (1) continuum solvation, (2) pure DFT cluster calculations, and (3) an ONIOM DFT/PM3 cluster calculation. The model complexes were evaluated by their ability to reproduce seven spectroscopic measurements associated with XCN: the band origin of the OCN(-) asymmetric stretching mode, shifts in that frequency due to isotopic substitutions of C, N, O, and H, plus two weak features. The continuum solvent field method produced results consistent with some of the experimental data but failed to account for other behavior due to its limited capacity to describe molecular interactions with solvent. DFT cluster calculations successfully reproduced the available spectroscopic measurements very well. In particular, the deuterium shift showed excellent agreement in complexes where OCN(-) was fully solvated. Detailed studies of representative complexes including from two to twelve water molecules allowed the exploration of various possible solvation structures and provided insights into solvation trends. Moreover, complexes arising from cyanic or isocyanic acid in pure water suggested an alternative mechanism for the formation of OCN(-) charge-transfer complexes without the need for a strong base such as NH3 to be present. An extended ONIOM (B3LYP/PM3) cluster calculation was also performed to assess the impact of a more realistic environment on HNCO dissociation in pure water.

Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

DEFF Research Database (Denmark)

Zheng, Qiuju; Potuzak, M.; Mauro, J.C.

2012-01-01

boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural......The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...

Rf-sputtered vanadium oxide thin films: effect of oxygen partial pressure on structural and electrochemical properties

CERN Document Server

Park, Y J; Ryu, K S; Chang, S H; Park, S C; Yoon, S M; Kim, D K

2001-01-01

Vanadium oxide thin films with thickness of about 2000 A have been prepared by radio frequency sputter deposition using a V sub 2 O sub 5 target in a mixed argon and oxygen atmosphere with different Ar/O sub 2 ratio ranging from 99/1 to 90/10. X-ray diffraction and X-ray absorption near edge structure spectroscopic studies show that the oxygen content higher than 5% crystallizes a stoichiometric V sub O sub 5 phase, while oxygen deficient phase is formed in the lower oxygen content. The oxygen content in the mixed Ar + O sub 2 has a significant influence on electrochemical lithium insertion/deinsertion property. The discharge-charge capacity of vanadium oxide film increases with increasing the reactive oxygen content. The V sub O sub 5 film deposited at the Ar/O sub 2 ratio of 90/10 exhibits high discharge capacity of 100 mu Ah/cm sup 2 -mu m along with good cycle performance.

Structural, optical and photo thermal properties of Er3+:Y2O3 doped PMMA nanocomposite

Science.gov (United States)

Tabanli, Sevcan; Eryurek, Gonul

2018-02-01

Thermal decomposition technique was employed to synthesize of phosphors of yttria (Y2O3) doped with erbium (Er3+) ions. After the synthesized procedure, the nano-sized crystalline powders were annealed at 800oC for 24 h. Annealed powders were embedded in poly(methyl methacrylate) (PMMA) by free radical polymerization to fabricate nanocomposite polymer materials. The crystalline structure of the powder and doped PMMA nanocomposite samples were determined using X-ray diffraction technique. Scherrer's equation and the FW1/5/4/5M method were used to determine average crystalline size and grain size distributions, respectively. The spectroscopic properties of the powders and doped PMMA nanocomposites were studied by measuring the upconversion emission spectra under near-infrared laser excitation at room temperature. The laser-induced photo thermal behaviors of Er3+:Y2O3 nano-powders and doped PMMA nanocomposite were investigated using the fluorescence intensity ratio (FIR) technique.

Structural and dynamical properties of Yukawa balls

International Nuclear Information System (INIS)

Block, D; Kroll, M; Arp, O; Piel, A; Kaeding, S; Ivanov, Y; Melzer, A; Henning, C; Baumgartner, H; Ludwig, P; Bonitz, M

2007-01-01

To study the structural and dynamical properties of finite 3D dust clouds (Yukawa balls) new diagnostic tools have been developed. This contribution describes the progress towards 3D diagnostics for measuring the particle positions. It is shown that these diagnostics are capable of investigating the structural and dynamical properties of Yukawa balls and gaining insight into their basic construction principles

Structure-Property Relationships in Polycyanurate / Graphene Networks

Science.gov (United States)

2015-12-12

Briefing Charts 3. DATES COVERED (From - To) 17 Nov 2015 – 12 Dec 2015 4. TITLE AND SUBTITLE Structure-Property Relationships in Polycyanurate...ANSI Std. 239.18 1 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. Structure-Property Relationships in...the attractive processing characteristics of LECy are retained in graphene oxide / LECy mixtures. Impurities, such as aryl phenols and transition metals

Predicting structural properties of fluids by thermodynamic extrapolation

Science.gov (United States)

Mahynski, Nathan A.; Jiao, Sally; Hatch, Harold W.; Blanco, Marco A.; Shen, Vincent K.

2018-05-01

We describe a methodology for extrapolating the structural properties of multicomponent fluids from one thermodynamic state to another. These properties generally include features of a system that may be computed from an individual configuration such as radial distribution functions, cluster size distributions, or a polymer's radius of gyration. This approach is based on the principle of using fluctuations in a system's extensive thermodynamic variables, such as energy, to construct an appropriate Taylor series expansion for these structural properties in terms of intensive conjugate variables, such as temperature. Thus, one may extrapolate these properties from one state to another when the series is truncated to some finite order. We demonstrate this extrapolation for simple and coarse-grained fluids in both the canonical and grand canonical ensembles, in terms of both temperatures and the chemical potentials of different components. The results show that this method is able to reasonably approximate structural properties of such fluids over a broad range of conditions. Consequently, this methodology may be employed to increase the computational efficiency of molecular simulations used to measure the structural properties of certain fluid systems, especially those used in high-throughput or data-driven investigations.

Data base on structural materials aging properties

International Nuclear Information System (INIS)

Oland, C.B.

1992-01-01

The US Nuclear Regulatory Commission has initiated a Structural Aging Program at the Oak Ridge National Laboratory to identify potential structural safety issues related to continued service of nuclear power plants and to establish criteria for evaluating and resolving these issues. One of the tasks in this program focuses on the establishment of a Structural Materials Information Center where long-term and environment-dependent properties of concretes and other structural materials are being collected and assembled into a data base. These properties will be used to evaluate the current condition of critical structural components in nuclear power plants and to estimate the future performance of these materials during the continued service period

Spectroscopic studies of pulsed-power plasmas

International Nuclear Information System (INIS)

Maron, Y.; Arad, R.; Dadusc, G.; Davara, G.; Duvall, R.E.; Fisher, V.; Foord, M.E.; Fruchtman, A.; Gregorian, L.; Krasik, Ya.

1993-01-01

Recently developed spectroscopic diagnostic techniques are used to investigate the plasma behavior in a Magnetically Insulated Ion Diode, a Plasma Opening Switch, and a gas-puffed Z-pinch. Measurements with relatively high spectral, temporal, and spatial resolutions are performed. The particle velocity and density distributions within a few tens of microns from the dielectric-anode surface are observed using laser spectroscopy. Collective fluctuating electric fields in the plasma are inferred from anisotropic Stark broadening. For the Plasma Opening Switch experiment, a novel gaseous plasma source was developed which is mounted inside the high-voltage inner conductor. The properties of this source, together with spectroscopic observations of the electron density and particle velocities of the injected plasma, are described. Emission line intensities and spectral profiles give the electron kinetic energies during the switch operation and the ion velocity distributions. Secondary plasma ejection from the electrodes is also studied. In the Z-pinch experiment, spectral emission-line profiles are studied during the implosion phase. Doppler line shifts and widths yield the radial velocity distributions for various charge states in various regions of the plasma. Effects of plasma ejection from the cathode are also studied

The HITRAN 2004 molecular spectroscopic database

Energy Technology Data Exchange (ETDEWEB)

Rothman, L.S. [Harvard-Smithsonian Center for Astrophysics, Atomic and Molecular Physics Division, Cambridge, MA 02138 (United States)]. E-mail: lrothman@cfa.harvard.edu; Jacquemart, D. [Harvard-Smithsonian Center for Astrophysics, Atomic and Molecular Physics Division, Cambridge, MA 02138 (United States); Barbe, A. [Universite de Reims-Champagne-Ardenne, Groupe de Spectrometrie Moleculaire et Atmospherique, 51062 Reims (France)] (and others)

2005-12-01

This paper describes the status of the 2004 edition of the HITRAN molecular spectroscopic database. The HITRAN compilation consists of several components that serve as input for radiative transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e., spectra in which the individual lines are unresolvable; individual line parameters and absorption cross-sections for bands in the ultra-violet; refractive indices of aerosols; tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 39 molecules including many of their isotopologues. The format of the section of the database on individual line parameters of HITRAN has undergone the most extensive enhancement in almost two decades. It now lists the Einstein A-coefficients, statistical weights of the upper and lower levels of the transitions, a better system for the representation of quantum identifications, and enhanced referencing and uncertainty codes. In addition, there is a provision for making corrections to the broadening of line transitions due to line mixing.

The HITRAN 2004 molecular spectroscopic database

International Nuclear Information System (INIS)

Rothman, L.S.; Jacquemart, D.; Barbe, A.

2005-01-01

This paper describes the status of the 2004 edition of the HITRAN molecular spectroscopic database. The HITRAN compilation consists of several components that serve as input for radiative transfer calculation codes: individual line parameters for the microwave through visible spectra of molecules in the gas phase; absorption cross-sections for molecules having dense spectral features, i.e., spectra in which the individual lines are unresolvable; individual line parameters and absorption cross-sections for bands in the ultra-violet; refractive indices of aerosols; tables and files of general properties associated with the database; and database management software. The line-by-line portion of the database contains spectroscopic parameters for 39 molecules including many of their isotopologues. The format of the section of the database on individual line parameters of HITRAN has undergone the most extensive enhancement in almost two decades. It now lists the Einstein A-coefficients, statistical weights of the upper and lower levels of the transitions, a better system for the representation of quantum identifications, and enhanced referencing and uncertainty codes. In addition, there is a provision for making corrections to the broadening of line transitions due to line mixing

Structure-property relations in new fluorophosphate glasses singly- and co-doped with Er3+ and Yb3+

International Nuclear Information System (INIS)

Gonçalves, Tássia S.; Moreira Silva, Raphaell J.; Oliveira Junior, Marcos de; Ferrari, Cynthia R.; Poirier, Gäel Y.; Eckert, Hellmut; Camargo, Andrea S.S. de

2015-01-01

Rare earth (RE 3+ )-doped fluorophosphate glasses are among the most promising candidates for high-efficiency laser generation in the near-infrared spectral region. By proper choice of composition, these materials can combine the advantages of fluorides (low phonon energies, low refractive indices, extensive optical window, low hygroscopicity) and of oxides (high chemical and mechanical stability and high dopant solubility), resulting in enhancement of the RE 3+ emissive properties. In this work, we present the synthesis and structural/spectroscopic investigation of new glasses with composition 25BaF 2 25SrF 2 (30-x)Al(PO 3 ) 3 xAlF 3 (20-z)YF 3 :zREF 3 , where x = 20 or 15, RE = Er 3+ and/or Yb 3+ , z = 0.25–5.0 mol%. Results indicate considerable improvement of the emissive properties of both ions when compared to phosphate or even other fluorophosphate host compositions. Long excited state lifetimes (τ = 10 ms for the Er 3+ level 4 I 13/2 , and τ = 1.3 ms for the Yb 3+ level 2 F 5/2 ) imply high fluorescence quantum efficiencies η (up to 85% for both ions). Structural characterization by Raman and multinuclear solid state NMR spectroscopies indicate that the metaphosphate-type chain structure of the Al(PO 3 ) 3 vitreous framework is partially depolymerized and dominated by Q (0) and Q (1) units crosslinked by six-coordinate Al species. As revealed by 27 Al{ 31 P} rotational echo double resonance (REDOR) NMR results the average local aluminum environment of the x = 20 sample comprises 1.6 phosphate and 4.4 fluoride species. These results indicate a clear bonding preference between aluminum and phosphorus, which is consistent with the desired dominance of fluoride species in the local environment of the rare earth and alkaline earth atoms in these glasses. - Highlights: • New fluorophosphate glass composition with excellent photophysical properties. • Detailed structural insights by multinuclear solid state NMR. • Rare earth bonding preference to

THE APOKASC CATALOG: AN ASTEROSEISMIC AND SPECTROSCOPIC JOINT SURVEY OF TARGETS IN THE KEPLER FIELDS

Energy Technology Data Exchange (ETDEWEB)

Pinsonneault, Marc H.; Epstein, Courtney; Johnson, Jennifer A. [Department of Astronomy, The Ohio State University, Columbus, OH 43210 (United States); Elsworth, Yvonne; Chaplin, William J. [University of Birmingham, School of Physics and Astronomy, Edgbaston, Birmingham B15 2TT (United Kingdom); Hekker, Saskia; Silva Aguirre, Victor; Stello, Dennis [Stellar Astrophysics Centre, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Mészáros, Sz. [Astronomy Department, Indiana University, Bloomington, IN 47405 (United States); García, Rafael A.; Beck, Paul [Laboratoire AIM, CEA/DSM-CNRS—Université Denis Diderot-IRFU/SAp, F-91191 Gif-sur-Yvette Cedex (France); Holtzman, Jon [Department of Astronomy, MSC 4500, New Mexico State University, P.O. Box 30001, Las Cruces, NM 88003 (United States); Mathur, Savita [Space Science Institute, 4750 Walnut street, Suite 205, Boulder, CO 80301 (United States); García Pérez, Ana [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904-4325 (United States); Girardi, Léo [Osservatorio Astronomico di Padova—INAF, Vicolo dell' Osservatorio 5, I-35122 Padova (Italy); Basu, Sarbani [Department of Astronomy, Yale University, P.O. Box 208101, New Haven, CT 06520-8101 (United States); Shetrone, Matthew [University of Texas at Austin, McDonald Observatory, 32 Fowlkes Road, TX 79734-3005 (United States); Allende Prieto, Carlos [Instituto de Astrofsica de Canarias (IAC), C/Va Lactea, s/n, E-38200 La Laguna, Tenerife (Spain); An, Deokkeun [Department of Science Education, Ewha Womans University, Seoul (Korea, Republic of); Beers, Timothy C., E-mail: pinsonneault.1@osu.edu [Department of Physics, University of Notre Dame, 225 Nieuwland Science Hall, Notre Dame, IN 46656 (United States); and others

2015-01-01

We present the first APOKASC catalog of spectroscopic and asteroseismic properties of 1916 red giants observed in the Kepler fields. The spectroscopic parameters provided from the Apache Point Observatory Galactic Evolution Experiment project are complemented with asteroseismic surface gravities, masses, radii, and mean densities determined by members of the Kepler Asteroseismology Science Consortium. We assess both random and systematic sources of error and include a discussion of sample selection for giants in the Kepler fields. Total uncertainties in the main catalog properties are of the order of 80 K in T {sub eff}, 0.06 dex in [M/H], 0.014 dex in log g, and 12% and 5% in mass and radius, respectively; these reflect a combination of systematic and random errors. Asteroseismic surface gravities are substantially more precise and accurate than spectroscopic ones, and we find good agreement between their mean values and the calibrated spectroscopic surface gravities. There are, however, systematic underlying trends with T {sub eff} and log g. Our effective temperature scale is between 0 and 200 K cooler than that expected from the infrared flux method, depending on the adopted extinction map, which provides evidence for a lower value on average than that inferred for the Kepler Input Catalog (KIC). We find a reasonable correspondence between the photometric KIC and spectroscopic APOKASC metallicity scales, with increased dispersion in KIC metallicities as the absolute metal abundance decreases, and offsets in T {sub eff} and log g consistent with those derived in the literature. We present mean fitting relations between APOKASC and KIC observables and discuss future prospects, strengths, and limitations of the catalog data.

Structural and Nutritional Properties of Pasta from Triticum monococcum and Triticum durum Species. A Combined ¹H NMR, MRI, and Digestibility Study.

Science.gov (United States)

Pasini, Gabriella; Greco, Fulvia; Cremonini, Mauro A; Brandolini, Andrea; Consonni, Roberto; Gussoni, Maristella

2015-05-27

The aim of the present study was to characterize the structure of two different types of pasta, namely Triticum turgidum ssp. durum (cv. Saragolla) and Triticum monococcum ssp. monococcum (cv. Monlis), under different processing conditions. MRI analysis and NMR spectroscopy (i.e., T1 and T2 NMR relaxation times and diffusion parameters) were conducted on pasta, and (1)H NMR spectroscopic analysis of the chemical compounds released by pasta samples during the cooking process was performed. In addition, starch digestibility (enzimatically determined) was also investigated. The NMR results indicated that Saragolla pasta has a more compact structure, ascribed to pasta network and in particular to different technological gluten properties, that mainly determine the lower ability of Monlis pasta in binding water. These results correlate well with the lower rate of starch hydrolysis measured for Monlis pasta compared to Saragolla when both are dried at high temperature.

Process, structure, property and applications of metallic glasses

Directory of Open Access Journals (Sweden)

B. Geetha Priyadarshini

2016-07-01

Full Text Available Metallic glasses (MGs are gaining immense technological significance due to their unique structure-property relationship with renewed interest in diverse field of applications including biomedical implants, commercial products, machinery parts, and micro-electro-mechanical systems (MEMS. Various processing routes have been adopted to fabricate MGs with short-range ordering which is believed to be the genesis of unique structure. Understanding the structure of these unique materials is a long-standing unsolved mystery. Unlike crystalline counterpart, the outstanding properties of metallic glasses owing to the absence of grain boundaries is reported to exhibit high hardness, excellent strength, high elastic strain, and anti-corrosion properties. The combination of these remarkable properties would significantly contribute to improvement of performance and reliability of these materials when incorporated as bio-implants. The nucleation and growth of metallic glasses is driven by thermodynamics and kinetics in non-equilibrium conditions. This comprehensive review article discusses the various attributes of metallic glasses with an aim to understand the fundamentals of relationship process-structure-property existing in such unique class of material.

Spectroscopic, thermogravimetric and structural characterization analyses for comparing Municipal Solid Waste composts and vermicomposts stability and maturity.

Science.gov (United States)

Soobhany, Nuhaa; Gunasee, Sanjana; Rago, Yogeshwari Pooja; Joyram, Hashita; Raghoo, Pravesh; Mohee, Romeela; Garg, Vinod Kumar

2017-07-01

This is the first-ever study of its kind for an extensive assessment and comparison of maturity indexes between compost and vermicompost that have been derived from Municipal Solid Waste (MSW). The spectroscopic (Fourier transform infrared spectroscopy: FT-IR), thermogravimetric analysis (TG), differential scanning calorimetry (DSC) and structural characterization (scanning electron microscope: SEM) were recorded. FT-IR spectra showed an increase in conversion of polysaccharides species and aliphatic methylene groups in vermicompost compared to compost as depicted from the variation of the intensity of the peaks. TG curves of final vermicompost showed a much lower mass loss when compared to compost, indicating higher stability in feedstock. SEM micrographs of the vermicompost reflected strong fragmentation of material than composts which revealed the extent of intra-structural degradation of MSW. These findings elucidate on a clear comparison between composts and vermicomposts in terms of maturity indexes for soil enhancement and in agriculture as organic fertilizer. Copyright © 2017 Elsevier Ltd. All rights reserved.

Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials

Directory of Open Access Journals (Sweden)

Pascal R. Ewen

2014-11-01

Full Text Available The improvement of molecular electronic devices such as organic light-emitting diodes requires fundamental knowledge about the structural and electronic properties of the employed molecules as well as their interactions with neighboring molecules or interfaces. We show that highly resolved scanning tunneling microscopy (STM and spectroscopy (STS are powerful tools to correlate the electronic properties of phosphorescent complexes (i.e., triplet emitters with their molecular structure as well as the local environment around a single molecule. We used spectroscopic mapping to visualize several occupied and unoccupied molecular frontier orbitals of Pt(II complexes adsorbed on Au(111. The analysis showed that the molecules exhibit a peculiar localized strong hybridization that leads to partial depopulation of a dz² orbital, while the ligand orbitals are almost unchanged. We further found that substitution of functional groups at well-defined positions can alter specific molecular orbitals without influencing the others. The results open a path toward the tailored design of electronic and optical properties of triplet emitters by smart ligand substitution, which may improve the performance of future OLED devices.

Structural and spectroscopic investigation of glycinium oxalurate

Science.gov (United States)

Kavitha, T.; Pasupathi, G.; Marchewka, M. K.; Anbalagan, G.; Kanagathara, N.

2017-09-01

Glycinium oxalurate (GO) single crystals has been synthesized and grown by the slow solvent evaporation method at room temperature. Single crystal X-ray diffraction study confirms that GO crystal crystallizes in the monoclinic system with centrosymmetric space group P121/c1. The grown crystals are built up from single protonated glycinium residues and single dissociated oxalurate anions. A combination of ionic and donor-acceptor hydrogen-bond interactions linking together the glycine and oxaluric acid residues forms a three-dimensional network. Hydrogen bonded network present in the crystal gives notable vibrational effect. The molecular geometry, vibrational frequencies and intensity of the vibrational bands have been interpreted with the aid of structure optimization based on HF and density functional theory B3LYP methods with 6-311++G(d,p) basis set. Frontier molecular orbital energies and other related electronic properties are calculated. The natural bonding orbital (NBO) charges have been calculated and interpreted. The molecular electrostatic potential map has been constructed and discussed in detail.

Spectroscopic properties and energy levels of Yb{sup 3+} ion in huntite structure

Energy Technology Data Exchange (ETDEWEB)

Malakhovskii, A.V. [L.V. Kirensky Institute of Physics, Siberian Branch Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation)], E-mail: malakha@iph.krasn.ru; Sukhachev, A.L. [L.V. Kirensky Institute of Physics, Siberian Branch Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Gnatchenko, S.L.; Kachur, I.S.; Piryatinskaya, V.G. [B. Verkin Institute for Low Temperature Physics and Engineering, National Academy of Sciences of Ukraine, 61103 Kharkov (Ukraine); Temerov, V.L.; Krylov, A.S.; Edelman, I.S. [L.V. Kirensky Institute of Physics, Siberian Branch Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation)

2009-05-12

Temperature dependence of Yb{sup 3+} optical absorption spectrum has been studied in crystals Yb{sub x}Tm{sub 1-x}Al{sub 3}(BO{sub 3}){sub 4} (x = 0.1, 0.2 and 1) in the temperature range 1.7-293 K. The spectra of the crystals appeared to be practically identical for the studied ytterbium concentrations. Raman scattering spectrum of YbAl{sub 3}(BO{sub 3}){sub 4} crystal has been measured. Group theory analysis of the optical absorption spectra is made, and new energy structure of the ground and excited states of Yb{sup 3+} ion, based on the experimental data obtained, is presented. Transformation of the local environment of Yb{sup 3+} ion depending on temperature has been found out. Spectrum of luminescence has been calculated from the absorption spectrum by reciprocity method with the use of the proposed energy structure.

Structure and properties of interfaces in ceramics

International Nuclear Information System (INIS)

Bonnell, D.; Ruehle, M.; Chowdhry, U.

1995-01-01

The motivation for the symposium was the observation that interfaces in crystallographically and compositionally complex systems often dictate the performance and reliability of devices that utilize functional ceramics. The current level of understanding of interface-property relations in silicon-based devices required over 30 years of intensive research. Similar issues influence the relationship between atomic bonding at interfaces and properties in functional ceramic systems. The current understanding of these complex interfaces does not allow correlation between atomic structure and interface properties, in spite of their importance to a number of emerging technologies (wireless communications, radar-based positioning systems, sensors, etc.). The objective of this symposium was to focus attention on these fundamental issues by featuring recent theoretical and experimental work from various disciplines that impact the understanding of interface chemistry, structure, and properties. The emphasis was on relating properties of surfaces and interfaces to structure through an understanding of atomic level phenomena. Interfaces of interest include metal/ceramic, ceramic/ceramic, ceramic/vapor, etc., in electronic, magnetic, optical, ferroelectric, piezoelectric, and dielectric applications. Sixty one papers have been processed separately for inclusion on the data base

Influences of the iron ion (Fe3+)-doping on structural and optical properties of nanocrystalline TiO2 thin films prepared by sol-gel spin coating

International Nuclear Information System (INIS)

Ben Naceur, J.; Mechiakh, R.; Bousbih, F.; Chtourou, R.

2011-01-01

Titanium dioxide (TiO 2 ) thin films doping of various iron ion (Fe 3+ ) concentrations were deposited on silicon (Si) (100) and quartz substrates by sol-gel Spin Coating technique followed by a thermal treatment at 600 deg. C. The structure, surface morphology and optical properties, as a function of the doping, have been studied by X-ray diffractometer (XRD), Raman, ultraviolet-visible (UV-vis) and Spectroscopic Ellipsometry (SE). XRD and Raman analyzes of our thin films show that the crystalline phase of TiO 2 thin films comprised only the anatase TiO 2 , but the crystallinity decreased when the Fe 3+ content increased from 0% to 20%. During the Fe 3+ addition to 20%, the phase of TiO 2 thin film still maintained the amorphous state. The grain size calculated from XRD patterns varies from 29.3 to 22.6 nm. The complex index and the optical band gap (E g ) of the films were determined by the spectroscopic ellipsometry analysis. We have found that the optical band gap decreased with an increasing Fe 3+ content.

Structural and electronic properties of polar MnO ultrathin film grown on Ag(111)

Energy Technology Data Exchange (ETDEWEB)

Kundu, Asish K., E-mail: asish.kundu@saha.ac.in; Menon, Krishnakumar S. R. [Surface Physics and Material Science Division, Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Kolkata 70064 (India)

2016-05-23

Surface electronic structure of ultrathin polar MnO film was studied by Low-energy Electron Diffraction (LEED) and Photoemission Spectroscopic (PES) techniques. Epitaxial monolayer to facet formation with increasing film thickness has been observed by LEED. Our LEED result shows p(2x2) surface reconstruction along with facet formation, stabilize the polar MnO(111) surface. The core levels and the valence band electronic structure of MnO films have been studied as a function of film thickness using X-ray and ultraviolet photoelectron spectroscopy techniques.

Characterizing the structure of lipodisq nanoparticles for membrane protein spectroscopic studies.

Science.gov (United States)

Zhang, Rongfu; Sahu, Indra D; Liu, Lishan; Osatuke, Anna; Comer, Raven G; Dabney-Smith, Carole; Lorigan, Gary A

2015-01-01

Membrane protein spectroscopic studies are challenging due to the difficulty introduced in preparing homogenous and functional hydrophobic proteins incorporated into a lipid bilayer system. Traditional membrane mimics such as micelles or liposomes have proved to be powerful in solubilizing membrane proteins for biophysical studies, however, several drawbacks have limited their applications. Recently, a nanosized complex termed lipodisq nanoparticles was utilized as an alternative membrane mimic to overcome these caveats by providing a homogeneous lipid bilayer environment. Despite all the benefits that lipodisq nanoparticles could provide to enhance the biophysical studies of membrane proteins, structural characterization in different lipid compositions that closely mimic the native membrane environment is still lacking. In this study, the formation of lipodisq nanoparticles using different weight ratios of POPC/POPG lipids to SMA polymers was characterized via solid-state nuclear magnetic resonance (SSNMR) spectroscopy and dynamic light scattering (DLS). A critical weight ratio of (1/1.25) for the complete solubilization of POPC/POPG vesicles has been observed and POPC/POPG vesicles turned clear instantaneously upon the addition of the SMA polymer. The size of lipodisq nanoparticles formed from POPC/POPG lipids at this weight ratio of (1/1.25) was found to be about 30 nm in radius. We also showed that upon the complete solubilization of POPC/POPG vesicles by SMA polymers, the average size of the lipodisq nanoparticles is weight ratio dependent, when more SMA polymers were introduced, smaller lipodisq nanoparticles were obtained. The results of this study will be helpful for a variety of biophysical experiments when specific size of lipid disc is required. Further, this study will provide a proper path for researchers working on membrane proteins to obtain pertinent structure and dynamic information in a physiologically relevant membrane mimetic environment

The Structure and Flexural Properties of Typha Leaves

Directory of Open Access Journals (Sweden)

Jingjing Liu

2017-01-01

Full Text Available The Typha leaf has a structure of lightweight cantilever beam, exhibiting excellent mechanical properties with low density. Especially, the leaf blade evolved high strength and low density with high porosity. In this paper, the structure of Typha leaf was characterized by microcomputed tomography (Micro-CT and scanning electron microscopy (SEM, and the relationship with flexural properties was analyzed. The three-point bending test was performed on leaves to examine flexural properties, which indicated that the flexural properties vary from the base to the apex in gradient. The cross-sectional geometry shape of the leaf blade presented a strong influence on the optimized flexural stiffness. The load carrying capacity of the leaf depended on the development level of the epidermal tissue, the vascular bundle, the mechanical tissue, and the geometric properties. The investigation can be the basis for lightweight structure design and the application in the bionic engineering field.

Metalloprotein Crystallography: More than a Structure.

Science.gov (United States)

Bowman, Sarah E J; Bridwell-Rabb, Jennifer; Drennan, Catherine L

2016-04-19

Metal ions and metallocofactors play important roles in a broad range of biochemical reactions. Accordingly, it has been estimated that as much as 25-50% of the proteome uses transition metal ions to carry out a variety of essential functions. The metal ions incorporated within metalloproteins fulfill functional roles based on chemical properties, the diversity of which arises as transition metals can adopt different redox states and geometries, dictated by the identity of the metal and the protein environment. The coupling of a metal ion with an organic framework in metallocofactors, such as heme and cobalamin, further expands the chemical functionality of metals in biology. The three-dimensional visualization of metal ions and complex metallocofactors within a protein scaffold is often a starting point for enzymology, highlighting the importance of structural characterization of metalloproteins. Metalloprotein crystallography, however, presents a number of implicit challenges including correctly incorporating the relevant metal or metallocofactor, maintaining the proper environment for the protein to be purified and crystallized (including providing anaerobic, cold, or aphotic environments), and being mindful of the possibility of X-ray induced damage to the proteins or incorporated metal ions. Nevertheless, the incorporated metals or metallocofactors also present unique advantages in metalloprotein crystallography. The significant resonance that metals undergo with X-ray photons at wavelengths used for protein crystallography and the rich electronic properties of metals, which provide intense and spectroscopically unique signatures, allow a metalloprotein crystallographer to use anomalous dispersion to determine phases for structure solution and to use simultaneous or parallel spectroscopic techniques on single crystals. These properties, coupled with the improved brightness of beamlines, the ability to tune the wavelength of the X-ray beam, the availability of

Spectroscopic and structural study of novel interaction product of pyrrolidine-2-thione with molecular iodine. Presumable mechanisms of oxidation

Science.gov (United States)

Chernov'yants, Margarita S.; Burykin, Igor V.; Starikova, Zoya A.; Tereznikov, Alexander Yu.; Kolesnikova, Tatiana S.

2013-09-01

Synthesis, spectroscopic and structural characterization of novel interaction product of pyrrolidine-2-thione with molecular iodine is reported. The ability of pyrrolidine-2-thione to form the outer-sphere charge-transfer complex C4H7NS·I2 with iodine molecule in dilute chloroform solution has been studied by UV/vis spectroscopy. Oxidative desulfurization promotes ring fusion of two pyrrolidine-2-thione molecules. The product of iodine induced oxidative desulfurization has been studied by X-ray diffraction method. The crystal structure of the reaction product is formed by 5-(2-thioxopyrrolidine-1-yl)-3,4-dihydro-2H-pyrrolium (C8H13N2S+) cations and pentaiodide anions I5-, which are linked by the intermolecular I⋯Hsbnd C and I⋯C close contacts. The angular pentaiodide anions can be considered as structures formed by coordination of two iodine molecules to the iodide ion (type 1) or by the coordination of iodine molecule to the triiodide ion (type 2).

Structural characterization of complex systems by applying a combination of scattering and spectroscopic methods

International Nuclear Information System (INIS)

Klose, G.

1999-01-01

Lyotropic mesophases possess lattice dimensions of the order of magnitude of the length of their molecules. Consequently, the first Bragg reflections of such systems appear at small scattering angles (small angle scattering). A combination of scattering and NMR methods was applied to study structural properties of POPC/C 12 E n mixtures. Generally, the ranges of existence of the liquid crystalline lamellar phase, the dimension of the unit-cell of the lamellae and important structural parameters of the lipid and surfactant molecules in the mixed bilayers were determined. With that the POPC/C 12 E 4 bilayer represents one of the best structurally characterized mixed model membranes. It is a good starting system for studying the interrelation with other e.g. dynamic or thermodynamic properties. (K.A.)

Co2+-doped diopside: crystal structure and optical properties

Science.gov (United States)

Gori, C.; Tribaudino, M.; Mezzadri, F.; Skogby, H.; Hålenius, U.

2018-05-01

Synthetic clinopyroxenes along the CaMgSi2O6-CaCoSi2O6 join were investigated by a combined chemical-structural-spectroscopic approach. Single crystals were synthesized by flux growth methods, both from Ca-saturated and Ca-deficient starting compositions. Single crystal structure refinements show that the incorporation of Co2+ at the octahedrally coordinated cation sites of diopside, increases the unit-cell as well as the M1 and the M2 polyhedral volumes. Spectroscopic investigations (UV-VIS-NIR) of the Ca-rich samples reveal three main optical absorption bands, i.e. 4 T 1g → 4 T 2g( F), 4 T 1g → 4 A 2g( F) and 4 T 1g → 4 T 1g( P) as expected for Co2+ at a six-coordinated site. The bands arising from the 4 T 1g → 4 T 2g( F) and the 4 T 1g → 4 T 1g( P) electronic transitions, are each split into two components, due to the distortions of the M1 polyhedron from ideal Oh-symmetry. In spectra of both types, a band in the NIR range at ca 5000 cm-1 is caused by the 4 A 2g → 4 T 1g( F) electronic transition in Co2+ in a cubic field in the M2 site. Furthermore, an additional component to a band system at 14,000 cm-1, due to electronic transitions in Co2+ at the M2 site, is recorded in absorption spectra of Ca-deficient samples. No variations in Dq and Racah B parameters for Co2+ at the M1 site in response to compositional changes, were demonstrated, suggesting complete relaxation of the M1 polyhedron within the CaMgSi2O6-CaCoSi2O6 solid solution.

Crystal structure and X-ray photoemission spectroscopic study of A{sub 2}LaMO{sub 6} [A=Ba, Ca; M=Nb, Ta

Energy Technology Data Exchange (ETDEWEB)

Dutta, Alo, E-mail: alo_dutta@yahoo.com [Department of Condensed Matter Physics and Material Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Saha, Sujoy [Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009 (India); Kumari, Premlata [Department of Chemistry, Government P.G. College, Lansdowne, Pauri-Garhwal 246139 (India); Sinha, T.P. [Department of Physics, Bose Institute, 93/1 Acharya Prafulla Chandra Road, Kolkata 700009 (India); Shannigrahi, Santiranjan [Institute of Materials Research and Engineering, Agency for Science Technology and Research, 3 Research Link, Singapore 117602 (Singapore)

2015-09-15

The X-ray photoemission spectroscopic (XPS) study of the double perovskite oxides A{sub 2}LaMO{sub 6} [A=Ba, Ca; M=Nb, Ta] synthesized by the solid-state reaction technique has been carried out to investigate the nature of the chemical state of the constituent ions and the bonding between them. The Rietveld refinement of the X-ray diffraction patterns suggests the monoclinic crystal structure of all the materials at room temperature. The negative and positive chemical shifts of the core level XPS spectrum of O-1s and Nb-3d{sub 3/2}/Ta-4f{sub 5/2} respectively suggest the covalent bonding between Nb/Ta cations and O ion. The change of the bonding strength between the anion and the cations from one material to another has been analyzed. The vibrational property of the materials is investigated using the room temperature Raman spectra. A large covalency of Ta-based compound than Nb compound is confirmed from the relative shifting of the Raman modes of the materials. - Graphical abstract: Crystal structure of two perovskite oxides CLN and CLT is investigated. XPS study confirms the two different co-ordination environments of Ca and covalent bonding between B-site cations and O-ion. - Highlights: • Ordered perovskite structure obtained by Rietveld refinement of XRD patterns. • Study of nature of chemical bonding by X-ray photoemission spectroscopy. • Opposite chemical shift of d-states of Nb/Ta with respect to O. • Covalent bonding between d-states of Nb/Ta and O. • Relative Raman shifts of CLN and CLT substantiate the more covalent character of Ta than Nb.

Molecular spectroscopic study for suggested mechanism of chrome tanned leather

Science.gov (United States)

Nashy, Elshahat H. A.; Osman, Osama; Mahmoud, Abdel Aziz; Ibrahim, Medhat

2012-03-01

Collagen represents the structural protein of the extracellular matrix, which gives strength of hides and/or skin under tanning process. Chrome tan is the most important tanning agent all over the world. The methods for production of leather evolved over several centuries as art and engineering with little understanding of the underlying science. The present work is devoted to suggest the most probable mechanistic action of chrome tan on hide proteins. First the affect of Cr upon hide protein is indicated by the studied mechanical properties. Then the spectroscopic characterization of the hide protein as well as chrome tanned leather was carried out with Horizontal Attenuated Total Reflection (HATR) FT-IR. The obtained results indicate how the chromium can attached with the active sites of collagen. Molecular modeling confirms that chromium can react with amino as well as carboxylate groups. Four schemes were obtained to describe the possible interactions of chrome tan with hide proteins.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 2-benzothiazole acetonitrile.

Science.gov (United States)

Arjunan, V; Thillai Govindaraja, S; Jose, Sujin P; Mohan, S

2014-07-15

The Fourier transform infrared and FT-Raman spectra of 2-benzothiazole acetonitrile (BTAN) have been recorded in the range 4000-450 and 4000-100 cm(-1) respectively. The conformational analysis of the compound has been carried out to obtain the stable geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compound are carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The experimental vibrational frequencies are compared with the wavenumbers derived theoretically by B3LYP gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets. The structural parameters, thermodynamic properties and vibrational frequencies of the normal modes obtained from the B3LYP methods are in good agreement with the experimental data. The (1)H (400 MHz; CDCl3) and (13)C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra are also recorded. The electronic properties, the energies of the highest occupied and lowest unoccupied molecular orbitals are measured by DFT approach. The kinetic stability of the molecule has been determined from the frontier molecular orbital energy gap. The charges of the atoms and the structure-chemical reactivity relations of the compound are determined by its chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. The non-linear optical properties of the compound have been discussed by measuring the polarisability and hyperpolarisability tensors. Copyright © 2014 Elsevier B.V. All rights reserved.

STRUCTURAL AND THERMOPHYSICAL PROPERTIES OF HARDENING CONCRETE

Directory of Open Access Journals (Sweden)

L. Krasulina

2012-01-01

Full Text Available Structural and thermophysical properties of thermally treated concrete have been studied in the paper. The paper demonstrates regularities of changes in structural and thermophysical properties of concrete during heat treatment process. It is established that stabilization of coefficient values for heat- and temperature conductivity of concrete corresponds to completion of the process pertaining to intensive formation of the material pore structure and indicates the possibility of transition from the stage of isothermal extraction to the stage of temperature decrease. The obtained results are confirmed by studies of strength growth kinetics of concrete samples.

Spectroscopic classification of transients

DEFF Research Database (Denmark)

Stritzinger, M. D.; Fraser, M.; Hummelmose, N. N.

2017-01-01

We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017.......We report the spectroscopic classification of several transients based on observations taken with the Nordic Optical Telescope (NOT) equipped with ALFOSC, over the nights 23-25 August 2017....

Self-consistent electronic structure of a model stage-1 graphite acceptor intercalate

International Nuclear Information System (INIS)

Campagnoli, G.; Tosatti, E.

1981-04-01

A simple but self-consistent LCAO scheme is used to study the π-electronic structure of an idealized stage-1 ordered graphite acceptor intercalate, modeled approximately on C 8 AsF 5 . The resulting non-uniform charge population within the carbon plane, band structure, optical and energy loss properties are discussed and compared with available spectroscopic evidence. The calculated total energy is used to estimate migration energy barriers, and the intercalate vibration mode frequency. (author)

Structure, Morphology and Optical Properties of TiO2 Films Formed by Anodizing in a Mixed Solution of Citric Acid and Sulfamic Acid

Science.gov (United States)

Choudhary, R. K.; Sarkar, P.; Biswas, A.; Mishra, P.; Abraham, G. J.; Sastry, P. U.; Kain, V.

2017-08-01

TiO2 films of 50-180 nm thickness were formed at room temperature by anodization of titanium metal in a mixture of citric acid and sulfamic acid in the potential range of 5-30 V. The films so obtained were characterized for their crystal structure, surface morphology, chemical composition and optical properties. Grazing incidence x-ray diffraction and micro-laser Raman spectroscopy measurements of the anodic films confirmed the formation of brookite phase of TiO2 at anodizing potentials of 15, 20, 25 and 30 V and amorphous structure at 5 and 10 V. Field emission scanning electron microscopy revealed non-porous microstructure of the films. Spectroscopic ellipsometry measurements evaluated the band gap of TiO2 at around 3.3 eV, whereas the refractive index of the films was found to be in the range of 2-2.35, in the visible range of spectrum.

Role of Cu in engineering the optical properties of SnO2 nanostructures: Structural, morphological and spectroscopic studies

Science.gov (United States)

Kumar, Virender; Singh, Kulwinder; Jain, Megha; Manju; Kumar, Akshay; Sharma, Jeewan; Vij, Ankush; Thakur, Anup

2018-06-01

We have carried out a systematic study to investigate the effect of Cu doping on the optical properties of SnO2 nanostructures synthesized by chemical route. Synthesized nanostructures were characterized using X-ray diffraction (XRD), Field emission scanning electron microscopy (FE-SEM), High resolution transmission electron microscopy (HR-TEM), Energy dispersive X-ray spectroscopy, Raman spectroscopy, Fourier transform infrared (FTIR) spectroscopy, UV-visible and Photoluminescence (PL) spectroscopy. The Rietveld refinement analysis of XRD patterns of Cu-doped SnO2 samples confirmed the formation of single phase tetragonal rutile structure, however some localized distortion was observed for 5 mol% Cu-doped SnO2. Crystallite size was found to decrease with increase in dopant concentration. FE-SEM images indicated change in morphology of samples with doping. HR-TEM images revealed that synthesized nanostructures were nearly spherical and average crystallite size was in the range 12-21 nm. Structural defects, crystallinity and size effects on doping were investigated by Raman spectroscopy and results were complemented by FTIR spectroscopy. Optical band gap of samples was estimated from reflectance spectra. We have shown that band gap of SnO2 can be engineered from 3.62 to 3.82 eV by Cu doping. PL emission intensity increased as the doping concentration increased, which can be attributed to the development of defect states in the forbidden transition region of band gap of SnO2 with doping. We have also proposed a band model owing to defect states in SnO2 to explain the observed PL in Cu doped SnO2 nanostructures.

Structure and properties of hydrocarbon radical cations in low-temperature matrices as studied by a combination of EPR and IR spectroscopy

International Nuclear Information System (INIS)

Feldman, V.I.

1997-01-01

Use of IR spectroscopy (as a supplement to EPR) may provide new insight into the problem of analysis of structure and properties of organic radical cations. In this work, the results of combined EPR/IR studies of the formation, structure and properties of hydrocarbon radical cations in halocarbon and solid rare gas matrices are discussed. Both IR and EPR studies were carried out with matrix deposited samples irradiated with fast electrons at 15 or 77 K. IR spectroscopic data were found to be helpful in three aspects: (i) characterization of the conformation and association and molecule-matrix interactions of the parent molecules; (ii) identification of diamagnetic products of the reactions of radical cations in ground and excited states; (iii) determining the characteristics of vibrational spectra of the radical cations, which are of primary interest for analysis of chemical bonding and reactivity of the radical cations. The applications of the combined approach are illustrated with examples of studies of several alkenes in Freon matrices and alkanes in solid rare gas matrices. The matrix effects on trapping and degradation of radical cations were interpreted as the result of variations in matrix electronic characteristics (IP, polarizability) and molecule-matrix interactions. (au) 48 refs

Structural properties of small rhodium clusters

Energy Technology Data Exchange (ETDEWEB)

Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

2015-04-24

We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

Zinc acetylacetonate hydrate adducted with nitrogen donor ligands: Synthesis, spectroscopic characterization, and thermal analysis

Science.gov (United States)

Brahma, Sanjaya; Shivashankar, S. A.

2015-12-01

We report synthesis, spectroscopic characterization, and thermal analysis of zinc acetylacetonate complex adducted by nitrogen donor ligands, such as pyridine, bipyridine, and phenanthroline. The pyridine adducted complex crystallizes to monoclinic crystal structure, whereas other two adducted complexes have orthorhombic structure. Addition of nitrogen donor ligands enhances the thermal property of these complexes as that with parent metal-organic complex. Zinc acetylacetonate adducted with pyridine shows much higher volatility (106 °C), decomposition temperature (202 °C) as that with zinc acetylacetonate (136 °C, 220 °C), and other adducted complexes. All the adducted complexes are thermally stable, highly volatile and are considered to be suitable precursors for metal organic chemical vapor deposition. The formation of these complexes is confirmed by powder X-ray diffraction, Fourier transform infrared spectroscopy, mass spectroscopy, and elemental analysis. The complexes are widely used as starting precursor materials for the synthesis of ZnO nanostructures by microwave irradiation assisted coating process.

Mapping tropical biodiversity using spectroscopic imagery : characterization of structural and chemical diversity with 3-D radiative transfer modeling

Science.gov (United States)

Feret, J. B.; Gastellu-Etchegorry, J. P.; Lefèvre-Fonollosa, M. J.; Proisy, C.; Asner, G. P.

2014-12-01

The accelerating loss of biodiversity is a major environmental trend. Tropical ecosystems are particularly threatened due to climate change, invasive species, farming and natural resources exploitation. Recent advances in remote sensing of biodiversity confirmed the potential of high spatial resolution spectroscopic imagery for species identification and biodiversity mapping. Such information bridges the scale-gap between small-scale, highly detailed field studies and large-scale, low-resolution satellite observations. In order to produce fine-scale resolution maps of canopy alpha-diversity and beta-diversity of the Peruvian Amazonian forest, we designed, applied and validated a method based on spectral variation hypothesis to CAO AToMS (Carnegie Airborne Observatory Airborne Taxonomic Mapping System) images, acquired from 2011 to 2013. There is a need to understand on a quantitative basis the physical processes leading to this spectral variability. This spectral variability mainly depends on canopy chemistry, structure, and sensor's characteristics. 3D radiative transfer modeling provides a powerful framework for the study of the relative influence of each of these factors in dense and complex canopies. We simulated series of spectroscopic images with the 3D radiative model DART, with variability gradients in terms of leaf chemistry, individual tree structure, spatial and spectral resolution, and applied methods for biodiversity mapping. This sensitivity study allowed us to determine the relative influence of these factors on the radiometric signal acquired by different types of sensors. Such study is particularly important to define the domain of validity of our approach, to refine requirements for the instrumental specifications, and to help preparing hyperspectral spatial missions to be launched at the horizon 2015-2025 (EnMAP, PRISMA, HISUI, SHALOM, HYSPIRI, HYPXIM). Simulations in preparation include topographic variations in order to estimate the robustness

Research on working property and early age mechanical property of self-compacting concrete used in steel-concrete structure

International Nuclear Information System (INIS)

Zhao Yongguang

2013-01-01

Background: Self-compacting concrete that has good working property is the prerequisite of steel-concrete structure. The early age mechanical property of self-compacting concrete is the important parameter when design steel-concrete structure. Purpose: This paper attempts to research the working property and early age mechanical property of self-compacting concrete. Methods: Test is used to research the working property and early age mechanical property of self-compacting concrete. Results: Self-compacting concrete that could meet the requirement of steel-concrete structure has been mixed and parameters of early age mechanical property of self-compacting concrete which is necessary for design of steel-concrete structure have been presented. Conclusions: Base on the results, this paper can guide the construction of self-compacting concrete in steel-concrete structure and the design and construction of steel-concrete structure. (author)

A nearly on-axis spectroscopic system for simultaneously measuring UV-visible absorption and X-ray diffraction in the SPring-8 structural genomics beamline.

Science.gov (United States)

Sakaguchi, Miyuki; Kimura, Tetsunari; Nishida, Takuma; Tosha, Takehiko; Sugimoto, Hiroshi; Yamaguchi, Yoshihiro; Yanagisawa, Sachiko; Ueno, Go; Murakami, Hironori; Ago, Hideo; Yamamoto, Masaki; Ogura, Takashi; Shiro, Yoshitsugu; Kubo, Minoru

2016-01-01

UV-visible absorption spectroscopy is useful for probing the electronic and structural changes of protein active sites, and thus the on-line combination of X-ray diffraction and spectroscopic analysis is increasingly being applied. Herein, a novel absorption spectrometer was developed at SPring-8 BL26B2 with a nearly on-axis geometry between the X-ray and optical axes. A small prism mirror was placed near the X-ray beamstop to pass the light only 2° off the X-ray beam, enabling spectroscopic analysis of the X-ray-exposed volume of a crystal during X-ray diffraction data collection. The spectrometer was applied to NO reductase, a heme enzyme that catalyzes NO reduction to N2O. Radiation damage to the heme was monitored in real time during X-ray irradiation by evaluating the absorption spectral changes. Moreover, NO binding to the heme was probed via caged NO photolysis with UV light, demonstrating the extended capability of the spectrometer for intermediate analysis.

Influence of silver nanoparticles on the spectroscopic properties of Sm{sup 3+} doped boro-phosphate glasses

Energy Technology Data Exchange (ETDEWEB)

Suthanthirakumar, P.; Marimuthu, K., E-mail: emari-ram2000@yahoo.com [Department of Physics, Gandhigram Rural University, Gandhigram - 624 302 (India)

2016-05-23

The Sm{sup 3+} doped novel boro-phosphate glasses containing silver nanoparticles (NPs) (SmBPxA) have been prepared following the melt quenching technique and their structural and spectroscopic behavior were studied through HR-TEM, optical absorption and photoluminescence spectral measurements. The TEM analysis validates the existence of Ag NPs with an average diameter of ~8 nm. The Surface plasmon resonance (SPR) band of silver NPs was found at around 600 nm from the absorption spectrum of the Sm{sup 3+} ions free glass sample. The optical band gap energy (E{sub opt}) corresponding to the direct and indirect allowed transitions and the Urbach energy (ΔE) values were determined from the absorption spectral measurements. The luminescence intensity is found to get enhance when the Ag NPs were embedded along with the Sm{sup 3+} ions in the prepared glasses due to the local electric field effect around the rare earth (RE) ion site produced by the SPR of Ag NPs.

Determining the Mechanical Properties of Lattice Block Structures

Science.gov (United States)

Wilmoth, Nathan

2013-01-01

Lattice block structures and shape memory alloys possess several traits ideal for solving intriguing new engineering problems in industries such as aerospace, military, and transportation. Recent testing at the NASA Glenn Research Center has investigated the material properties of lattice block structures cast from a conventional aerospace titanium alloy as well as lattice block structures cast from nickel-titanium shape memory alloy. The lattice block structures for both materials were sectioned into smaller subelements for tension and compression testing. The results from the cast conventional titanium material showed that the expected mechanical properties were maintained. The shape memory alloy material was found to be extremely brittle from the casting process and only compression testing was completed. Future shape memory alloy lattice block structures will utilize an adjusted material composition that will provide a better quality casting. The testing effort resulted in baseline mechanical property data from the conventional titanium material for comparison to shape memory alloy materials once suitable castings are available.

Spectroscopic ellipsometry and polarimetry for materials and systems analysis at the nanometer scale: state-of-the-art, potential, and perspectives

Energy Technology Data Exchange (ETDEWEB)

Losurdo, Maria, E-mail: maria.losurdo@ba.imip.cnr.i [National Council of Research-Institute of Inorganic Methodologies and of Plasmas, CNR-IMIP (Italy); Bergmair, Michael [Johannes Kepler University Linz, Christian Doppler Laboratory for Surface Optics, Center for Surface- and Nanoanalytics (Austria); Bruno, Giovanni [National Council of Research-Institute of Inorganic Methodologies and of Plasmas, CNR-IMIP (Italy); Cattelan, Denis, E-mail: denis.cattelan@horiba.co [HORIBA Scientific, Thin Film Division (France); Cobet, Christoph [ISAS Institute for Analytical Sciences, Department Berlin (Germany); Martino, Antonello de [Ecole Polytechnique, Centre National de la Recherche Scientique (CNRS-LPICM) (France); Fleischer, Karsten [ISAS Institute for Analytical Sciences, Department Berlin (Germany); Dohcevic-Mitrovic, Zorana [Institute of Physics, Center for Solid State Physics and New Materials (Serbia); Esser, Norbert [ISAS Institute for Analytical Sciences, Department Berlin (Germany); Galliet, Melanie, E-mail: melanie.gaillet@horiba.co [HORIBA Scientific, Thin Film Division (France); Gajic, Rados [Institute of Physics, Center for Solid State Physics and New Materials (Serbia); Hemzal, Dusan; Hingerl, Kurt [Johannes Kepler University Linz, Christian Doppler Laboratory for Surface Optics, Center for Surface- and Nanoanalytics (Austria); Humlicek, Josef; Ossikovski, Razvigor [Ecole Polytechnique, Centre National de la Recherche Scientique (CNRS-LPICM) (France); Popovic, Zoran V. [Institute of Physics, Center for Solid State Physics and New Materials (Serbia); Saxl, Ottilia [Institute of Nanotechnology (United Kingdom)

2009-10-15

This paper discusses the fundamentals, applications, potential, limitations, and future perspectives of polarized light reflection techniques for the characterization of materials and related systems and devices at the nanoscale. These techniques include spectroscopic ellipsometry, polarimetry, and reflectance anisotropy. We give an overview of the various ellipsometry strategies for the measurement and analysis of nanometric films, metal nanoparticles and nanowires, semiconductor nanocrystals, and submicron periodic structures. We show that ellipsometry is capable of more than the determination of thickness and optical properties, and it can be exploited to gain information about process control, geometry factors, anisotropy, defects, and quantum confinement effects of nanostructures.

Spectroscopic ellipsometry and polarimetry for materials and systems analysis at the nanometer scale: state-of-the-art, potential, and perspectives

International Nuclear Information System (INIS)

Losurdo, Maria; Bergmair, Michael; Bruno, Giovanni; Cattelan, Denis; Cobet, Christoph; Martino, Antonello de; Fleischer, Karsten; Dohcevic-Mitrovic, Zorana; Esser, Norbert; Galliet, Melanie; Gajic, Rados; Hemzal, Dusan; Hingerl, Kurt; Humlicek, Josef; Ossikovski, Razvigor; Popovic, Zoran V.; Saxl, Ottilia

2009-01-01

This paper discusses the fundamentals, applications, potential, limitations, and future perspectives of polarized light reflection techniques for the characterization of materials and related systems and devices at the nanoscale. These techniques include spectroscopic ellipsometry, polarimetry, and reflectance anisotropy. We give an overview of the various ellipsometry strategies for the measurement and analysis of nanometric films, metal nanoparticles and nanowires, semiconductor nanocrystals, and submicron periodic structures. We show that ellipsometry is capable of more than the determination of thickness and optical properties, and it can be exploited to gain information about process control, geometry factors, anisotropy, defects, and quantum confinement effects of nanostructures.

Fundamentals of poly(lactic acid) microstructure, crystallization behavior, and properties

Science.gov (United States)

Kang, Shuhui

Poly(lactic acid) is an environmentally-benign biodegradable and sustainable thermoplastic material, which has found broad applications as food packaging films and as non-woven fibers. The crystallization and deformation mechanisms of the polymer are largely determined by the distribution of conformation and configuration. Knowledge of these mechanisms is needed to understand the mechanical and thermal properties on which processing conditions mainly depend. In conjunction with laser light scattering, Raman spectroscopy and normal coordinate analysis are used in this thesis to elucidate these properties. Vibrational spectroscopic theory, Flory's rotational isomeric state (RIS) theory, Gaussian chain statistics and statistical mechanics are used to relate experimental data to molecular chain structure. A refined RIS model is proposed, chain rigidity recalculated and chain statistics discussed. A Raman spectroscopic characterization method for crystalline and amorphous phase orientation has been developed. A shrinkage model is also proposed to interpret the dimensional stability for fibers and uni- or biaxially stretched films. A study of stereocomplexation formed by poly(l-lactic acid) and poly(d-lactic acid) is also presented.

Exploring the Interactions of the Dietary Plant Flavonoids Fisetin and Naringenin with G-Quadruplex and Duplex DNA, Showing Contrasting Binding Behavior: Spectroscopic and Molecular Modeling Approaches.

Science.gov (United States)

Bhattacharjee, Snehasish; Chakraborty, Sandipan; Sengupta, Pradeep K; Bhowmik, Sudipta

2016-09-01

Guanine-rich sequences have the propensity to fold into a four-stranded DNA structure known as a G-quadruplex (G4). G4 forming sequences are abundant in the promoter region of several oncogenes and become a key target for anticancer drug binding. Here we have studied the interactions of two structurally similar dietary plant flavonoids fisetin and naringenin with G4 as well as double stranded (duplex) DNA by using different spectroscopic and modeling techniques. Our study demonstrates the differential binding ability of the two flavonoids with G4 and duplex DNA. Fisetin more strongly interacts with parallel G4 structure than duplex DNA, whereas naringenin shows stronger binding affinity to duplex rather than G4 DNA. Molecular docking results also corroborate our spectroscopic results, and it was found that both of the ligands are stacked externally in the G4 DNA structure. C-ring planarity of the flavonoid structure appears to be a crucial factor for preferential G4 DNA recognition of flavonoids. The goal of this study is to explore the critical effects of small differences in the structure of closely similar chemical classes of such small molecules (flavonoids) which lead to the contrasting binding properties with the two different forms of DNA. The resulting insights may be expected to facilitate the designing of the highly selective G4 DNA binders based on flavonoid scaffolds.

Study the structural and optical behaviour of polyaniline/ZrO2 nanocomposites

Science.gov (United States)

Sidhu, Gaganpreet Kaur; Kumar, Naresh; Kumar, Rajesh

2018-05-01

In nanoscience, hybrid material based on polymer and nanoparticles are of great interest because of much improved properties of components. Polymers are of enormous interest because of their various properties like flexibility, low weight and easy processing. Here, we studied the influence of ZrO2 nanoparticles on the structural and optical properties of Polyaniline (PANI). ZrO2 mixed with PANI, improve its structural and optical properties. XRD studies reveal that ZrO2 nanoparticles exist in the tetragonal phase in ZrO2/PANI nanocomposites. UV-Vis spectroscopic studies have been carried out to understand the presence of various energy levels and their involvement in absorbance of light. In PANI nanocomposites, aniline monomer attach with ZrO2 nanoparticles through p-p stacking interaction, Vander waal force and hydrogen bonding interaction.

Physicochemical and Spectroscopic Characterization of Biofield Treated Triphenyl Phosphate

OpenAIRE

Trivedi, Mahendra

2015-01-01

Triphenyl phosphate (TPP) is a triester of phosphoric acid and phenol. It is commonly used as a fire-retarding agent and plasticizer for nitrocellulose and cellulose acetate. The present study was an attempt to evaluate the impact of biofield treatment on physicochemical and spectroscopic properties of TPP. The study was carried out in two groups i.e. control and treatment. The treatment group was subjected to Mr. Trivedi's biofield treatment. The control and treated samples of TPP were chara...

Effect of radiative trapping on measurement of the spectroscopic properties of Yb sup 3 sup + :phosphate glasses

CERN Document Server

Dai Shi Xun; Wen Lei; Hu Li Li; Jiang Zhong Hon

2003-01-01

The effect of radiative trapping on measurement of the spectroscopic properties of Yb sup 3 sup + -doped phosphate glasses was investigated as a function of Yb sup 3 sup + concentration at different thicknesses. It was found that radiative trapping exists generally in Yb sup 3 sup + :phosphate glasses, even at low concentration. As a result, the measured lifetime of Yb sup 3 sup + in phosphate glasses is usually larger than the calculated one. The maximum discrepancies between them at high concentration are found to be <42%. The calculated lifetime should be used as a reference in determining the true value of the measured lifetime because of it being lengthened largely by radiative trapping. On the other hand, the shape of fluorescence spectrum exhibits remarkable changes due to the radiative trapping. What is more, the intensity increase of DELTA lambda sub e sub f sub f at high concentration is greater than that of low doping. The DELTA lambda sub e sub f sub f increases 36% from 53 to 72 nm with thickn...

Optical properties of Au–TiO{sub 2} and Au–SiO{sub 2} granular metal thin films studied by Spectroscopic Ellipsometry

Energy Technology Data Exchange (ETDEWEB)

Bakkali, H., E-mail: hicham.bakkali@mail.uca.es [Departamento de Física de la Materia Condensada and Instituto de Microscopía Electrónica y Materiales (IMEYMAT), Universidad de Cadiz, 11510 Puerto Real, Cádiz (Spain); Centro de Ciencias Aplicadas y Desarrollo Tecnológico (CCADET), Universidad Nacional Autónoma de México (UNAM), México, D.F. 04510 (Mexico); Blanco, E.; Dominguez, M. [Departamento de Física de la Materia Condensada and Instituto de Microscopía Electrónica y Materiales (IMEYMAT), Universidad de Cadiz, 11510 Puerto Real, Cádiz (Spain); Mora, M.B. de la [CONACyT Research Fellow-CCADET, Universidad Nacional Autónoma de México (UNAM), México, D.F. 04510 (Mexico); Sánchez-Aké, C.; Villagrán-Muniz, M. [Centro de Ciencias Aplicadas y Desarrollo Tecnológico (CCADET), Universidad Nacional Autónoma de México (UNAM), México, D.F. 04510 (Mexico)

2017-05-31

Highlights: • Gold NPs embedded in TiO{sub 2} or SiO{sub 2} are fabricated by single RF magnetron sputtering. • Films thickness and optical constants are determined by Spectroscopic Ellipsometry. - Abstract: We report on the optical properties in the dielectric regime of gold nanostructured granular thin films fabricated through sputter deposition with a composite target at room temperature and over a wide photon energy range (0.62–4.13 eV) by means of Spectroscopic Ellipsometry. The thickness and the films effective optical constants are successfully determined using an approach based on multiple Gaussian oscillators. In the quasi-static regime, i.e., 2R ≪ λ, and in the dipole approximation, examining the real and imaginary parts, ε{sub 1}, ε{sub 2}, of the dielectric function, it is shown that the dc optical conductivity is almost negligible (σ = ωε{sub 0}ε{sub 2} ≪ 10{sup −5} Ω cm{sup −1}) and only the capacitive contribution holds for the electron-phonon relaxation in localized surface plasmon of the gold particles. Furthermore, we find that the resonant frequencies ω{sub p} becomes red-shifted when the particles are electromagnetically coupled to each other or when the surrounding medium dielectric constant, ε{sub m}, increases, thus exhibiting a wide spectral tuning range of 1.95–2.24 eV.

EEL spectroscopic tomography: towards a new dimension in nanomaterials analysis.

Science.gov (United States)

Yedra, Lluís; Eljarrat, Alberto; Arenal, Raúl; Pellicer, Eva; Cabo, Moisés; López-Ortega, Alberto; Estrader, Marta; Sort, Jordi; Baró, Maria Dolors; Estradé, Sònia; Peiró, Francesca

2012-11-01

Electron tomography is a widely spread technique for recovering the three dimensional (3D) shape of nanostructured materials. Using a spectroscopic signal to achieve a reconstruction adds a fourth chemical dimension to the 3D structure. Up to date, energy filtering of the images in the transmission electron microscope (EFTEM) is the usual spectroscopic method even if most of the information in the spectrum is lost. Unlike EFTEM tomography, the use of electron energy-loss spectroscopy (EELS) spectrum images (SI) for tomographic reconstruction retains all chemical information, and the possibilities of this new approach still remain to be fully exploited. In this article we prove the feasibility of EEL spectroscopic tomography at low voltages (80 kV) and short acquisition times from data acquired using an aberration corrected instrument and data treatment by Multivariate Analysis (MVA), applied to Fe(x)Co((3-x))O(4)@Co(3)O(4) mesoporous materials. This approach provides a new scope into materials; the recovery of full EELS signal in 3D. Copyright © 2012 Elsevier B.V. All rights reserved.

Electronic structure and optical properties of AIN under high pressure

International Nuclear Information System (INIS)

Li Zetao; Dang Suihu; Li Chunxia

2011-01-01

We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

Scanning Tunneling Spectroscope Use in Electrocatalysis Testing

Science.gov (United States)

Knutsen, Turid

2010-01-01

The relationship between the electrocatalytic properties of an electrode and its ability to transfer electrons between the electrode and a metallic tip in a scanning tunneling microscope (STM) is investigated. The alkaline oxygen evolution reaction (OER) was used as a test reaction with four different metallic glasses, Ni78Si8B14, Ni70Mo20Si5B5, Ni58Co20Si10B12, and Ni25Co50Si15B10, as electrodes. The electrocatalytic properties of the electrodes were determined. The electrode surfaces were then investigated with an STM. A clear relationship between the catalytic activity of an electrode toward the OER and its tunneling characteristics was found. The use of a scanning tunneling spectroscope (STS) in electrocatalytic testing may increase the efficiency of the optimization of electrochemical processes.

Scanning Tunneling Spectroscope Use in Electrocatalysis Testing

Directory of Open Access Journals (Sweden)

Turid Knutsen

2010-06-01

Full Text Available The relationship between the electrocatalytic properties of an electrode and its ability to transfer electrons between the electrode and a metallic tip in a scanning tunneling microscope (STM is investigated. The alkaline oxygen evolution reaction (OER was used as a test reaction with four different metallic glasses, Ni78Si8B14, Ni70Mo20Si5B5, Ni58Co20Si10B12, and Ni25Co50Si15B10, as electrodes. The electrocatalytic properties of the electrodes were determined. The electrode surfaces were then investigated with an STM. A clear relationship between the catalytic activity of an electrode toward the OER and its tunneling characteristics was found. The use of a scanning tunneling spectroscope (STS in electrocatalytic testing may increase the efficiency of the optimization of electrochemical processes.

Spectroscopic and calorimetric investigation of short and intermediate-range structures and energetics of amorphous SiCO, SiCN, and SiBCN polymer-derived ceramics

Science.gov (United States)

Widgeon, Scarlett J.

Polymer-derived ceramics (PDCs) are a new class of amorphous ceramics in the Si-B-C-N system that are synthesized by the pyrolysis of silicon-based organic polymers. PDCs are lightweight and are resistant to creep, crystallization, and oxidation at temperatures near 1800 K making them ideal for a variety of high temperature applications. In spite of being X-ray amorphous, these materials display structural heterogeneity at the nanometer length scale. Their structure and resulting properties can be drastically altered by the utilization of preceramic polymers with differing chemistry and architectures. Fundamental understanding of the atomic structure is critical in deciphering the structure-property relationships and ultimately in controlling their properties for specific engineering applications. The short-range atomic structure has been extensively investigated using a variety of techniques, however, the structures at length scales beyond next-nearest neighbors remained highly controversial. Here we report the results of a spectroscopic and calorimetric study of short and intermediate -range structure and energetic of SiOC and SiBCN PDCs derived from a wide variety of precursors. SiOC PDCs with different carbon contents were synthesized from polysiloxane precurors and their structures were studied using high-resolution 13C and 29Si nuclear magnetic resonance (NMR) spectroscopy. The results suggest that these PDCs consists of a continuous mass fractal backbone of corner-shared SiC xO4-x tetrahedral units with "voids" occupied by sp 2-hybridized graphitic carbon. The oxygen-rich SiCxO 4-x units are located at the interior of this backbone with a mass fractal dimension of ~ 2.5, while the carbon-rich units occupy the two-dimensional interface between the backbone and the free carbon nanodomains. Such fractal topology is expected to give rise to unusual mechanical and transport properties characteristic of fractal percolation networks. For example, elastic moduli and

Raman Spectroscopic Studies of YBa2Cu3O7 Coated Conductors

International Nuclear Information System (INIS)

Choi, Mi Kyeung; Mnh, Nguyen Van; Bae, J. S.; Jo, William; Yang, In Sang; Ko, Rock Kil; Ha, Hong Soo; Park, Chan

2005-01-01

We present results of Raman spectroscopic studies of superconducting YBa 2 Cu 3 O 7 (YBCO) coated conductors. Raman scattering is used to characterize optical phonon modes, oxygen content, c-axis misalignment, and second phases of the YBCO coated conductors at a micro scale. A two-dimensional mapping of Raman spectra with transport properties has been performed to elucidate the effect of local propertied on current path and superconducting phase. The information taken from the local measurement will be useful for optimizing the process condition.

Mg-doped hydroxyapatite nanoplates for biomedical applications: A surfactant assisted microwave synthesis and spectroscopic investigations

International Nuclear Information System (INIS)

Mishra, Vijay Kumar; Bhattacharjee, Birendra Nath; Parkash, Om; Kumar, Devendra; Rai, Shyam Bahadur

2014-01-01

Highlights: • Microwave irradiation technique: employed for the synthesis of Mg-HAp nanoplates. • Surfactant (EDTA) assisted synthesis of Mg-HAp. • FT-IR and Raman analysis of functional groups of Mg-HAp. - Abstract: Nanoplates of Mg doped hydroxyapatite (Mg-HAp) were derived successfully and rapidly via microwave irradiation technique. Hydroxyapatite (HAp) is the hard tissues and main inorganic component in mammals. Different nanostructures of HAp exist in different parts of human bone but nanorods are very common due to its intrinsic nature to grow in rode-like structure under physiological as well as under applied ambient conditions in laboratory. On the addition of Mg at very low level (0.06 mol%) in pure HAp results the formation of 2-D plate-like nanostructures rather than rod-like which is the matter of interest. In this attempt our efforts have been focused on the study of effect of Mg incorporation on structural and spectroscopic properties of HAp prepared via microwave irradiation technique. This technique is preferred due to several advantages viz. very fast as well as homogeneous heating, time/energy saving and eco-friendliness. The calcium nitrate tetrahydrate (Ca(NO 3 ) 2 ⋅4H 2 O)) as a source of calcium, magnesium nitrate hexahydrate (Mg(NO 3 ) 2 ⋅6H 2 O) as a source of magnesium, disodium hydrogen phosphate dihydrate (NaH 2 PO 4 ⋅2H 2 O) as a source of phosphorous and sodium ethylene diamine tetra acetate (NaEDTA) as a surfactant were used as starting reagents. Sodium hydroxide (NaOH) pellets were employed to adjust the pH value of final solution. The solution of fixed pH value was kept into the microwave oven generating waves of frequency 2.45 GHz (water absorption frequency) and power 750 W for 8 min. The precipitate thus obtained was washed, centrifuged and then dried at 100 °C for 2 h. Dried powder was then calcined at 700 °C for 2 h. The bright white powder thus obtained was characterized structurally using X-ray diffraction and

Mg-doped hydroxyapatite nanoplates for biomedical applications: A surfactant assisted microwave synthesis and spectroscopic investigations

Energy Technology Data Exchange (ETDEWEB)

Mishra, Vijay Kumar [Department of Physics, Faculty of Science, Banaras Hindu University, Varanasi 221005 (India); Bhattacharjee, Birendra Nath; Parkash, Om [Department of Ceramic Engineering, Indian Institute of Technology, Banaras Hindu University, Varanasi 221005 (India); Kumar, Devendra, E-mail: devendra.cer@iitbhu.ac.in [Department of Ceramic Engineering, Indian Institute of Technology, Banaras Hindu University, Varanasi 221005 (India); Rai, Shyam Bahadur, E-mail: sbrai49@yahoo.co.in [Department of Physics, Faculty of Science, Banaras Hindu University, Varanasi 221005 (India)

2014-11-25

Highlights: • Microwave irradiation technique: employed for the synthesis of Mg-HAp nanoplates. • Surfactant (EDTA) assisted synthesis of Mg-HAp. • FT-IR and Raman analysis of functional groups of Mg-HAp. - Abstract: Nanoplates of Mg doped hydroxyapatite (Mg-HAp) were derived successfully and rapidly via microwave irradiation technique. Hydroxyapatite (HAp) is the hard tissues and main inorganic component in mammals. Different nanostructures of HAp exist in different parts of human bone but nanorods are very common due to its intrinsic nature to grow in rode-like structure under physiological as well as under applied ambient conditions in laboratory. On the addition of Mg at very low level (0.06 mol%) in pure HAp results the formation of 2-D plate-like nanostructures rather than rod-like which is the matter of interest. In this attempt our efforts have been focused on the study of effect of Mg incorporation on structural and spectroscopic properties of HAp prepared via microwave irradiation technique. This technique is preferred due to several advantages viz. very fast as well as homogeneous heating, time/energy saving and eco-friendliness. The calcium nitrate tetrahydrate (Ca(NO{sub 3}){sub 2}⋅4H{sub 2}O)) as a source of calcium, magnesium nitrate hexahydrate (Mg(NO{sub 3}){sub 2}⋅6H{sub 2}O) as a source of magnesium, disodium hydrogen phosphate dihydrate (NaH{sub 2}PO{sub 4}⋅2H{sub 2}O) as a source of phosphorous and sodium ethylene diamine tetra acetate (NaEDTA) as a surfactant were used as starting reagents. Sodium hydroxide (NaOH) pellets were employed to adjust the pH value of final solution. The solution of fixed pH value was kept into the microwave oven generating waves of frequency 2.45 GHz (water absorption frequency) and power 750 W for 8 min. The precipitate thus obtained was washed, centrifuged and then dried at 100 °C for 2 h. Dried powder was then calcined at 700 °C for 2 h. The bright white powder thus obtained was characterized

Structural and optical properties of solid-state synthesized Au dendritic structures

International Nuclear Information System (INIS)

Gentile, A.; Ruffino, F.; Romano, L.; Boninelli, S.; Reitano, R.; Piccitto, G.; Grimaldi, M.G.

2014-01-01

Graphical abstract: - Highlights: • Au dendritic structures were produced on surfaces. • The chemical and structural properties of the dendritic structures are presented. • The optical properties of the dendritic structures are presented. • The ability of the dendritic structures to serve as light scattering centers is presented. - Abstract: Au dendrites (Au Ds) are synthesized, on various substrates, by a simple physical methodology involving the deposition of a thin Au film on a Si surface followed by thermal processes at high temperatures (>1273 K) in an inert ambient (N 2 ), using fast heating and cooling rates (1273 K/min). Microscopic analyses reveal the evolution, thanks to the thermal processes, of the Au film from a continuous coating to dendritic structures covering the entire sample surface. In particular, transmission electron microscopy analyses indicate that, below the Au surface, the dendritic structures consist of Si atoms originating from the substrate. Furthermore, optical characterizations reveal the ability of the Au Ds to serve as scattering centers in the infrared region. Finally, on the basis of the experimental observations, a phenomenological model for the growth of the Au Ds is proposed

Linearly Polarized IR Spectroscopy Theory and Applications for Structural Analysis

CERN Document Server

Kolev, Tsonko

2011-01-01

A technique that is useful in the study of pharmaceutical products and biological molecules, polarization IR spectroscopy has undergone continuous development since it first emerged almost 100 years ago. Capturing the state of the science as it exists today, "Linearly Polarized IR Spectroscopy: Theory and Applications for Structural Analysis" demonstrates how the technique can be properly utilized to obtain important information about the structure and spectral properties of oriented compounds. The book starts with the theoretical basis of linear-dichroic infrared (IR-LD) spectroscop

New Er{sup 3+} doped antimony oxide based glasses: Thermal analysis, structural and spectral properties

Energy Technology Data Exchange (ETDEWEB)

Ouannes, K. [Faculté des Sciences et de la Technologie, Université de Biskra, BP 145 RP, 07000, Biskra (Algeria); Lebbou, K., E-mail: kheirreddine.lebbou@univ-lyon1.fr [Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, 69622, Villeurbanne (France); Walsh, Brian-M. [NASA Langley Research Center, Hampton, VA, 23681 (United States); Poulain, M. [UMR 6226- Verres et Céramiques – Campus de Beaulieu, Université de Rennes1, 35042, Rennes (France); Alombert-Goget, G.; Guyot, Y. [Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, 69622, Villeurbanne (France)

2015-11-15

The novel oxide glass compositions based on Sb{sub 2}O{sub 3} are elaborated and characterized, in the system (90-X)Sb{sub 2}O{sub 3}–10Na{sub 2}O–XBi{sub 2}O{sub 3} (SNB). We are interested in bismuth rates incorporated into the glass, its effect on the different physical properties that have been measured, and especially, in radiative and spectroscopic properties of erbium doped SNB glasses. Differential scanning calorimeter (DSC) measurements show an improvement of the stability factor,ΔT, of the glasses, which can indicate a reinforcement of the network. Both FTIR and Raman spectra have also been considered in terms of bismuth influence. As a function of composition, we have principally measured optical absorption, visible and infrared emission, and lifetime. The Judd–Ofelt parameters measured from the absorption spectra have been used to calculate the radiative lifetime (τ{sub r}) and the stimulated emission cross section. The spectroscopic quality factor χ = Ω{sub 4}/Ω{sub 6} = 0.73, low phonon energy of ∼600–700 cm{sup −1}, a reduced quenching effect, and a high quantum efficiency of 90% for the 1.53 μm measured emission, by pumping at 980 nm, are in favor of promising laser applications. - Highlights: • Glass belonging to Er-doped Sb{sub 2}O{sub 3}–Na{sub 2}O–Bi{sub 2}O{sub 3} (SNB) system are elaborated and characterized. • The intensity parameters Ωt were obtained via the Judd–Ofelt theory. • The optical properties were studied as a function of glass composition.

Diamond nanowires: fabrication, structure, properties, and applications.

Science.gov (United States)

Yu, Yuan; Wu, Liangzhuan; Zhi, Jinfang

2014-12-22

C(sp(3) )C-bonded diamond nanowires are wide band gap semiconductors that exhibit a combination of superior properties such as negative electron affinity, chemical inertness, high Young's modulus, the highest hardness, and room-temperature thermal conductivity. The creation of 1D diamond nanowires with their giant surface-to-volume ratio enhancements makes it possible to control and enhance the fundamental properties of diamond. Although theoretical comparisons with carbon nanotubes have shown that diamond nanowires are energetically and mechanically viable structures, reproducibly synthesizing the crystalline diamond nanowires has remained challenging. We present a comprehensive, up-to-date review of diamond nanowires, including a discussion of their synthesis along with their structures, properties, and applications. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Growth, structure and spectral properties of Dy3+-doped Li3Ba2La3(MoO4)8 crystal for potential use in solid-state yellow lasers

International Nuclear Information System (INIS)

Song, Mingjun; Wu, Mingyan; Zhou, Weiwei; Zhou, Xiaojing; Wei, Bo; Wang, Guofu

2014-01-01

Highlights: • Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal was grown by the top seeded solution growth method. • The morphology, structure and spectral properties of the crystal were studied. • The main spectroscopic parameters were calculated by J–O theory and F–L formula. • The fluorescence dynamics was analyzed based on the Inokuti–Hirayama (I–H) model. • Comparisons with other reported crystals were made and the prospect was concluded. - Abstract: Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal has been grown by the top seeded solution growth (TSSG) method from a flux of Li 2 MoO 4 and its morphology, structure and spectral properties were investigated. The crystal crystallizes in the monoclinic system with the space group C2/c, and the unit cell parameters are a = 5.3091(5), b = 13.0211(11), c = 19.3301(15), β = 90.891(7)°, V = 1336.1(2) Å 3 . Based on the Judd–Ofelt (J–O) theory and the Füchtbauer–Ladenburg (F–L) formula, the main spectroscopic parameters of Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal, including the intensity parameters Ω t (t = 2, 4, 6), spontaneous emission probabilities, radiative lifetimes and emission cross sections were calculated and analyzed. The room temperature decay curve was analyzed through the frame work of the Inokuti–Hirayama (I–H) model and the results shows that electric dipole–dipole interaction is responsible for the energy transfer processes in Dy 3+ :Li 3 Ba 2 La 3 (MoO 4 ) 8 crystal

Albumin adsorption on oxide thin films studied by spectroscopic ellipsometry

Energy Technology Data Exchange (ETDEWEB)

Silva-Bermudez, P., E-mail: suriel21@yahoo.com [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Circuito Exterior s/n, C.U., 04510, Mexico D.F. (Mexico); Unidad de Posgrado, Facultad de Odontologia, Universidad Nacional Autonoma de Mexico, CU, 04510, Mexico D.F. (Mexico); Rodil, S.E.; Muhl, S. [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Circuito Exterior s/n, C.U., 04510, Mexico D.F. (Mexico)

2011-12-15

Thin films of tantalum, niobium, zirconium and titanium oxides were deposited by reactive magnetron sputtering and their wettability and surface energy, optical properties, roughness, chemical composition and microstructure were characterized using contact angle measurements, spectroscopic ellipsometry, profilometry, X-ray photoelectron spectroscopy and X-ray diffraction, respectively. The purpose of the work was to correlate the surface properties of the films to the Bovine Serum Albumin (BSA) adsorption, as a first step into the development of an initial in vitro test of the films biocompatibility, based on standardized protein adsorption essays. The films were immersed into BSA solutions with different protein concentrations and protein adsorption was monitored in situ by dynamic ellipsometry; the adsorption-rate was dependent on the solution concentration and the immersion time. The overall BSA adsorption was studied in situ using spectroscopic ellipsometry and it was found to be influenced by the wettability of the films; larger BSA adsorption occurred on the more hydrophobic surface, the ZrO{sub 2} film. On the Ta{sub 2}O{sub 5}, Nb{sub 2}O{sub 5} and TiO{sub 2} films, hydrophilic surfaces, the overall BSA adsorption increased with the surface roughness or the polar component of the surface energy.

Comparative investigation on the spectroscopic properties of Pr³⁺-doped boro-phosphate, boro-germo-silicate and tellurite glasses.

Science.gov (United States)

Zhang, Liaolin; Dong, Guoping; Peng, Mingying; Qiu, Jianrong

2012-07-01

We report on the spectroscopic properties of Pr(3+)-doped boro-phosphate, boro-germo-silicate and tellurite glasses. The stimulated absorption and emission cross sections were estimated. Only one emission at 596 nm and 605 nm is observed in Pr(3+)-doped boro-phosphate and boro-germo-silicate glasses, respectively, while three emissions at 605 nm, 612 nm and 645 nm are observed in Pr(3+)-doped tellurite glass when excited at 467 nm. The fluorescence lifetime at 600 nm in Pr(3+)-doped boro-phosphate, boro-germo-silicate and tellurite glasses is 137 μs, 73 μs and 51 μs, respectively. The emissions from Pr(3+)-doped boro-phosphate, boro-germo-silicate and tellurite glasses show different decay behaviors and can be well explained by multiphonon relaxation theory. Copyright © 2012 Elsevier B.V. All rights reserved.

Bridging Theory and Experiment to Address Structural Properties of Truncated Haemoglobins: Insights from Thermobifida fusca HbO.

Science.gov (United States)

Howes, Barry D; Boechi, Leonardo; Boffi, Alberto; Estrin, Dario E; Smulevich, Giulietta

2015-01-01

In this chapter, we will discuss the paradigmatic case of Thermobifida fusca (Tf-trHb) HbO in its ferrous and ferric states and its behaviour towards a battery of possible ligands. This choice was dictated by the fact that it has been one of the most extensively studied truncated haemoglobins, both in terms of spectroscopic and molecular dynamics studies. Tf-trHb typifies the structural properties of group II trHbs, as the active site is characterized by a highly polar distal environment in which TrpG8, TyrCD1, and TyrB10 provide three potential H-bond donors in the distal cavity capable of stabilizing the incoming ligands. The role of these residues in key topological positions, and their interplay with the iron-bound ligands, has been addressed in studies carried out on the CO, F(-), OH(-), CN(-), and HS(-) adducts formed with the wild-type protein and a combinatorial set of mutants, in which the distal polar residues, TrpG8, TyrCD1, and TyrB10, have been singly, doubly, or triply replaced by a Phe residue. In this context, such a complete analysis provides an excellent benchmark for the investigation of the relationship between protein structure and function, allowing one to translate physicochemical properties of the active site into the observed functional behaviour. Tf-trHb will be compared with other members of the group II trHbs and, more generally, with members of the other trHb subgroups. © 2015 Elsevier Ltd. All rights reserved.

Cosmic homogeneity: a spectroscopic and model-independent measurement

Science.gov (United States)

Gonçalves, R. S.; Carvalho, G. C.; Bengaly, C. A. P., Jr.; Carvalho, J. C.; Bernui, A.; Alcaniz, J. S.; Maartens, R.

2018-03-01

Cosmology relies on the Cosmological Principle, i.e. the hypothesis that the Universe is homogeneous and isotropic on large scales. This implies in particular that the counts of galaxies should approach a homogeneous scaling with volume at sufficiently large scales. Testing homogeneity is crucial to obtain a correct interpretation of the physical assumptions underlying the current cosmic acceleration and structure formation of the Universe. In this letter, we use the Baryon Oscillation Spectroscopic Survey to make the first spectroscopic and model-independent measurements of the angular homogeneity scale θh. Applying four statistical estimators, we show that the angular distribution of galaxies in the range 0.46 < z < 0.62 is consistent with homogeneity at large scales, and that θh varies with redshift, indicating a smoother Universe in the past. These results are in agreement with the foundations of the standard cosmological paradigm.

Dual-probe spectroscopic fingerprints of defects in graphene

DEFF Research Database (Denmark)

Settnes, Mikkel; Power, Stephen; Petersen, Dirch Hjorth

2014-01-01

(e.g., an extended graphene sheet). Applying this method, we study the transport anisotropies in pristine graphene sheets, and analyze the spectroscopic fingerprints arising from quantum interference around single-site defects, such as vacancies and adatoms. Furthermore, we demonstrate that the dual......-probe setup is a useful tool for characterizing the electronic transport properties of extended defects or designed nanostructures. In particular, we show that nanoscale perforations, or antidots, in a graphene sheet display Fano-type resonances with a strong dependence on the edge geometry of the perforation....

Influence of Sn doping in BaSnxTi1-xO3 ceramics on microstructural and dielectric properties

Science.gov (United States)

Ansari, Mohd. Azaj; Sreenivas, K.

2018-05-01

BaSnxTi1-x O3 solid solutions with varying Sn content (x = 0.00, 0.05, 0.15, 0.25) prepared by solid state reaction method have been studied for their structural and dielectric properties. X-ray diffraction and Raman spectroscopic analysis show composition induced modifications in the crystallographic structure, and with increasing Sn content the structure changes from tetragonal to cubic structure. The tetragonal distortion decreases with increasing Sn, and the structure becomes purely cubic for x =0.25. Changes in the structure are reflected in the temperature dependent dielectric properties. For increasing Sn content the peak dielectric constant is found to increase and the phase transition temperature (Tc) decreases to lower temperature. The purely cubic structure with x=0.25 shows a diffused phased transition.

II Peg: Spectroscopic Evidence for Multiple Starspot Temperatures

Science.gov (United States)

O'Neal, Douglas; Saar, Steven H.; Neff, James E. Neff

We present spectroscopic evidence for multiple spot temperatures on the RS CVn star II Pegasi (HD 224085). We fit the strengths of the 7055 AAg and 8860 AAg TiO absorption bands in the spectrum of an active star using weighted sums of comparison spectra: the spectrum of an inactive K star to represent the non-spotted photosphere and the spectrum of an M star to represent the spots. We can thus independently measure starspot filling factor (fspot) and temperature (tspot). During 3/4 of a rotation of II Peg in Sept.-Oct. 1996, we measure fspot approximately constant at 55+/-5%. However, tspot varies from 3350 K to 3500 K. Since our method yields one derived tspot integrated over the visible hemisphere of the star, we present the results of simple models of a star with two distinct spot temperatures and compute the tspot we would derive in those cases. The changing tspot correlates with emission strengths of Hα and the Ca 2 infrared triplet, in the sense that cooler \\tspot accompanies weaker emission. We explore the consequences of these results for the physical properties of the spots on II Peg and for stellar surface structure in general.

Structure and properties of diamond and diamond-like films

Energy Technology Data Exchange (ETDEWEB)

Clausing, R.E. [Oak Ridge National Lab., TN (United States)

1993-01-01

This section is broken into four parts: (1) introduction, (2) natural IIa diamond, (3) importance of structure and composition, and (4) control of structure and properties. Conclusions of this discussion are that properties of chemical vapor deposited diamond films can compare favorably with natural diamond, that properties are anisotropic and are a strong function of structure and crystal perfection, that crystal perfection and morphology are functions of growth conditions and can be controlled, and that the manipulation of texture and thereby surface morphology and internal crystal perfection is an important step in optimizing chemically deposited diamond films for applications.

Structural Characteristics and Physical Properties of Tectonically Deformed Coals

OpenAIRE

Yiwen Ju; Zhifeng Yan; Xiaoshi Li; Quanlin Hou; Wenjing Zhang; Lizhi Fang; Liye Yu; Mingming Wei

2012-01-01

Different mechanisms of deformation could make different influence on inner structure and physical properties of tectonically deformed coal (TDC) reservoirs. This paper discusses the relationship between macromolecular structure and physical properties of the Huaibei-Huainan coal mine areas in southern North China. The macromolecular structure and pore characteristics are systematically investigated by using techniques such as X-ray diffraction (XRD), high-resolution transmission electron mic...

Tracking ultrasonically structural changes of natural aquatic organic carbon: Chemical fractionation and spectroscopic approaches.

Science.gov (United States)

Al-Juboori, Raed A; Yusaf, Talal; Aravinthan, Vasantha; Bowtell, Leslie

2016-02-01

In this study, the structural alteration to DOC for a range of ultrasound treatments was investigated with chemical fractionation and UV-vis spectroscopic measurement. Ultrasound treatments were applied in continuous and pulsed modes at power levels of 48 and 84 W for effective treatment times of 5 and 15 min. Overall results show that the ultrasound treatments tended to degrade the hydrophobic aromatic fraction, while increasing the hydrophilic fraction to a lesser extent. The highest recorded reduction of hydrophobic DOC (17.8%) was achieved with pulse treatment of 84 W for15 min, while the highest increase in the hydrophilic DOC (10.5%) was obtained with continuous treatment at 84 W and 5 min. The optimal ultrasound treatment conditions were found to be pulse mode at high power and short treatment time, causing a minimal increase in the hydrophilic fraction of 1.3% with moderate removal of the hydrophobic fraction of 15.52%. The same treatment conditions, with longer treatment time, resulted in the highest removal of SUVA254 and SUVA280 of 17.09% and 16.93, respectively. These results indicate the potential for ultrasound treatments in DOC structural alteration. The hydrophobic fraction showed strong and significant correlations with UV absorbance at 254 and 280 nm. A254/A204 also exhibited strong and significant correlations with the hydrophobic/hydrophilic ratio. The other UV ratios (A250/A365 (E2/E3) and A254/A436) had weak and insignificant correlations with the hydrophobic/hydrophilic ratio. This confirms the applicability of UV indices as a suitable surrogate method for estimating the hydrophobic/hydrophilic structure. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structural-functional analysis of the oligomeric protein R-phycoerythrin

Directory of Open Access Journals (Sweden)

JOSÉ MARTÍNEZ-OYANEDEL

2004-01-01

Full Text Available The structure of phycobiliproteins and their spatial organization in the phycobilisome provide the environment for high efficiency in light harvesting and conduction towards photosystem II. This article focuses on the analysis of R-phycoerythrin, a light harvesting hexameric phycobiliprotein that is part of the phycobilisomes. The interaction surfaces and the environment of the chromophores of R-phycoerythrin were studied in order to explain its structural stability and spectroscopic sensitivity, properties revealed by perturbation experiments. Three interaction surfaces are described (ab, (ab3 and (ab6. The analysis shows the importance of a subunits in the interaction between trimers, the homodimeric nature of the monomer (ab and also the presence of anchor points in every interaction surface studied: a18Phe and b18Tyr for (ab, b76Asn for (ab3 and a25Asn for (ab6 . Side chains of arginine, lysine or glutamine residues are located in the proximity of the chromophores providing the correct stabilization of their carboxylates. Aspartic acids residues are associated through H-bonds to the N atom of the two central rings of the tetrapyrrolic chromophores. Changes in the spectroscopic properties are observed in perturbation experiments, confirming the spatial requirement for an efficient resonance energy transfer among chromophores and through the phycobilisome

In situ spectroscopic ellipsometry as a surface sensitive tool to probe thin film growth

International Nuclear Information System (INIS)

Liu, C.

1999-01-01

Sputtered thin film and multilayer x-ray mirrors are made routinely at the Advanced Photon Source (APS) for the APS users. Precise film growth control and characterization are very critical in fabricating high-quality x-ray mirrors. Film thickness calibrations are carried out using in situ and ex situ spectroscopic ellipsometry, interferometry, and x-ray scattering. To better understand the growth and optical properties of different thin film systems, we have carried out a systematic study of sputtered thin films of Au, Rh, Pg Pd, Cu, and Cr, using in situ ellipsometry. Multiple data sets were obtained in situ for each film material with incremental thicknesses and were analyzed with their correlation in mind. We found that in situ spectroscopic ellipsometry as a surface-sensitive tool can also be used to probe the growth and morphology of the thin film system. This application of in situ spectroscopic ellipsometry for metal thin film systems will be discussed

Structural and luminescence properties of samarium doped lead alumino borate glasses

Science.gov (United States)

Mohan, Shaweta; Kaur, Simranpreet; Singh, D. P.; Kaur, Puneet

2017-11-01

The study reports the effect of samarium concentration on the physical, structural and spectroscopic characteristics of samarium doped lead alumino borate glasses having composition 20PbO-(10-x)Al2O3-70B2O3-xSm2O3; x = 0.1, 0.5, 1.0 and 2.0 mol %. The glasses were fabricated by conventional melt-quenching technique and then characterized by XRD, FTIR, optical absorption and fluorescence spectra. X-ray diffraction studies confirmed the amorphous nature of the prepared glasses. FTIR spectra indicate the presence of BO3, BO4, AlO6 and a few other structural groups. Various physical properties such as density, molar volume, refractive index, rare earth ion concentration, boron-boron distance and polarizability etc. were determined using conventional methods and standard formulae. The Judd-Ofelt theory was applied on the optical absorption spectra of the glasses to evaluate the three phenomenological intensity parameters Ω2, Ω4 and Ω6. The value of Ω2 was found to be highest for glass with 1 mol% Sm2O3 and attributed to the asymmetry of the ligand field at the rare earth ion site and the rare earth oxygen (Sm-O) covalency. The calculated intensity parameters and fluorescence spectra were further used to predict the radiative transition probability (A), radiative lifetime (τR), branching ratio (βR), peak wavelength (λp), effective line widths (Δλeff) and stimulated emission cross-section (σ) for the characteristic 4G5/2 → 6H5/2, 6H7/2 and 6H9/2 transitions of the Sm3+ ion. Concentration quenching was observed for 2 mol% concentration of Sm2O3 and ascribed to energy transfer through various cross-relaxation channels between Sm3+ ions. Reasonably high values of branching ratios and stimulated emission cross-section for the prepared glasses points towards their utility in the development of visible lasers emitting in the reddish-orange spectral region. However, the glass with 1 mol% Sm2O3 was found to show better radiative properties.

Immunocytochemistry by electron spectroscopic imaging using a homogeneously boronated peptide.

Science.gov (United States)

Kessels, M M; Qualmann, B; Klobasa, F; Sierralta, W D

1996-05-01

A linear all-L-oligopeptide containing five carboranyl amino acids (corresponding to 50 boron atoms) was synthesized and specifically attached to the free thiol group of monovalent antibody fragments F(ab)'. The boronated immunoreagent was used for the direct post-embedding detection of somatotrophic hormone in ultrathin sections of porcine pituitary embedded in Spurr resin. The specific boron-labelling of secretory vesicles in somatotrophs was detected by electron spectroscopic imaging and confirmed by conventional immunogold labelling run in parallel. In comparison with immunogold, boron-labelled F(ab)'-fragments showed higher tagging frequencies, as was expected; the small uncharged immunoreagents have an elongated shape and carry the antigen-combining structure and the detection tag at opposite ends, thus allowing for high spatial resolution in electron spectroscopic imaging.

High temperature structural and magnetic properties of cobalt nanorods

Energy Technology Data Exchange (ETDEWEB)

Ait Atmane, Kahina [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Zighem, Fatih [Laboratoire Leon Brillouin, CEA CNRS UMR 12, IRAMIS, CEA-Saclay, 91191 Gif sur Yvette (France); Soumare, Yaghoub [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Ibrahim, Mona; Boubekri, Rym [Universite de Toulouse, LPCNO, INSA CNRS UMR 5215, 135 av. de Rangueil, 31077 Toulouse Cedex 4 (France); Maurer, Thomas [Laboratoire Leon Brillouin, CEA CNRS UMR 12, IRAMIS, CEA-Saclay, 91191 Gif sur Yvette (France); Margueritat, Jeremie [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Piquemal, Jean-Yves, E-mail: jean-yves.piquemal@univ-paris-diderot.fr [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Ott, Frederic; Chaboussant, Gregory [Laboratoire Leon Brillouin, CEA CNRS UMR 12, IRAMIS, CEA-Saclay, 91191 Gif sur Yvette (France); Schoenstein, Frederic; Jouini, Noureddine [LSPM, CNRS UPR 9001, Universite Paris XIII, Institut Galilee, 99 av. J.-B. Clement, 93430 Villetaneuse (France); Viau, Guillaume, E-mail: gviau@insa-toulouse.fr [Universite de Toulouse, LPCNO, INSA CNRS UMR 5215, 135 av. de Rangueil, 31077 Toulouse Cedex 4 (France)

2013-01-15

We present in this paper the structural and magnetic properties of high aspect ratio Co nanoparticles ({approx}10) at high temperatures (up to 623 K) using in-situ X ray diffraction (XRD) and SQUID characterizations. We show that the anisotropic shapes, the structural and texture properties are preserved up to 500 K. The coercivity can be modelled by {mu}{sub 0}H{sub C}=2(K{sub MC}+K{sub shape})/M{sub S} with K{sub MC} the magnetocrystalline anisotropy constant, K{sub shape} the shape anisotropy constant and M{sub S} the saturation magnetization. H{sub C} decreases linearly when the temperature is increased due to the loss of the Co magnetocrystalline anisotropy contribution. At 500 K, 50% of the room temperature coercivity is preserved corresponding to the shape anisotropy contribution only. We show that the coercivity drop is reversible in the range 300-500 K in good agreement with the absence of particle alteration. Above 525 K, the magnetic properties are irreversibly altered either by sintering or by oxidation. - Graphical abstract: We present in this paper the structural and magnetic properties of high aspect ratio Co nanorods ({approx}10) at high temperatures (up to 623 K) using in-situ X-ray diffraction and SQUID characterizations. We show that the anisotropic shapes, the structural and texture properties are preserved up to 500 K. Above 525 K, the magnetic properties are irreversibly altered either by sintering or by oxidation. Highlights: Black-Right-Pointing-Pointer Ferromagnetic Co nanorods are prepared using the polyol process. Black-Right-Pointing-Pointer The structural and texture properties of the Co nanorods are preserved up to 500 K. Black-Right-Pointing-Pointer The magnetic properties of the Co nanorods are irreversibly altered above 525 K.

Spectroscopic ellipsometry study of FePt nanoparticle films

Energy Technology Data Exchange (ETDEWEB)

Lee, S.J.; Lo, C.C.H. [Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Yu, A.C.C. [Sony Corporation, Sendai Technology Center, 3-4-1 Sakuragi, Miyagi 985-0842 (Japan); Fan, M. [School of Materials Science and Technology, Georgia Institute of Technology, Atlanta, Georgia 30332 (United States)

2006-12-15

The optical properties of a FePt nanoparticle film were investigated using spectroscopic ellipsometry. The FePt nanoparticle film of thickness about 15 nm was prepared by deposition of FePt nanoparticles directly on a Si substrate. The nanoparticle film was annealed at 600 C in vacuum for two hours before the measurements. The optical properties of the FePt nanoparticle film showed distinctively different spectra from those obtained from the bulk and thin film FePt samples, in particular in the low photon energy range (below 3.5 eV) where the nanoparticle film exhibited a relatively flat refractive index and a substantially lower extinction coefficient than the bulk and epitaxial thin film samples. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Photophysical properties of columnar phases formed by triphenylene derivatives

International Nuclear Information System (INIS)

Sigal, Herve

1997-01-01

This research thesis reports the study of the spectroscopic properties and of the migration of excitation energy in the singlet state in columnar phases formed by alkyloxy and alkylthio derivatives of triphenylene. First, the author studied the spectroscopic properties of chromophores in solutions, and characterized excited states by using computation codes (CS-INDO-CIPSI). Then, by using the excitonic theory in the case of the considered triphenylene derivatives, the author studied the influence of molecular movements and of the intra-columnar order on the spectroscopic properties. In some circumstances, the non-radiative transfer of excitation energy is governed by a mechanism displaying a random evolution. This stochastic movement is studied by using Monte Carlo simulations. The author shows that the energy migration is one-dimensional on short times, and then becomes three-dimensional. The evolution of excitation energy in space and in time is determined [fr

Influence of isothermal thermomechanical treatment on structure and properties of structural steels

International Nuclear Information System (INIS)

Smirnov, M.A.; Kaletin, A.Yu.; Schastlivthev, V.M.; Kaletina, Yu.V.

1997-01-01

A study is made into the structure and mechanical properties of steel 35KhGSA and 37KhN3A after isothermal hardening resulting in bainitic structure formation as well as after low-temperature thermomechanical treatment (LTTMT) combining the plastic deformation at the temperature of bainitic transformation and subsequent isothermal hardening. It is shown that LTTMT permits and essential enhancement of strength properties in steel 35KhGSA, high plasticity and impact strength being reserved. This is associated with bainitic structure refinement. In steel 37KhN3A the process of carbide formation takes place along with bainitic transformation, and LTTMT results in lesser strengthening. LTTMT is fount to not practically affect the tendency of structural steels to bainitic brittleness. This treatment promotes some shift of brittleness manifestation to lower temperatures

Spectroscopic effects in 1H and 13C NMR spectra of 4,4'-di-substituted 3,3'-diquinolines sulfides

International Nuclear Information System (INIS)

Pluta, K.

1994-01-01

The 1 H and 13 C NMR spectra of 4,4'-disubstituted sulfides of 3,3'-quinolines have been studied in CDCl 3 solutions. The observed spectroscopic effects have been interpreted in terms of molecule structure and configuration. The factors being responsible for the value of spectroscopic effects have been discussed

Meso-decorated self-healing gels: network structure and properties

Science.gov (United States)

Gong, Jin; Sawamura, Kensuke; Igarashi, Susumu; Furukawa, Hidemitsu

2013-04-01

Gels are a new material having three-dimensional network structures of macromolecules. They possess excellent properties as swellability, high permeability and biocompatibility, and have been applied in various fields of daily life, food, medicine, architecture, and chemistry. In this study, we tried to prepare new multi-functional and high-strength gels by using Meso-Decoration (Meso-Deco), one new method of structure design at intermediate mesoscale. High-performance rigid-rod aromatic polymorphic crystals, and the functional groups of thermoreversible Diels-Alder reaction were introduced into soft gels as crosslinkable pendent chains. The functionalization and strengthening of gels can be realized by meso-decorating the gels' structure using high-performance polymorphic crystals and thermoreversible pendent chains. New gels with good mechanical properties, novel optical properties and thermal properties are expected to be developed.

Dipicolinate salt of imidazole: Discovering its structure and properties using different experimental methodologies and quantum chemical investigations

Science.gov (United States)

Thirumurugan, R.; Anitha, K.

2018-03-01

A novel organic proton transfer complex of imidazolium dipicolinate (ID) has been synthesized and it was grown as single crystals using slow evaporation method. The molecular structure of synthesized compound and vibrational modes of its functional groups were confirmed by (1H and 13C) NMR, FTIR and FT-Raman spectroscopic studies, respectively. Single crystal X-ray diffraction (SCXRD) analysis confirmed the orthorhombic system with noncentrosymmetric (NCS), P212121, space group of grown ID crystal. UV-Vis-NIR spectral study confirmed its high optical transparency within the region of 285-1500 nm. Powder second harmonic generation (SHG) efficiency of ID crystal was confirmed and it was 6.8 times that of KDP crystal. TG-DTA and DSC analysis revealed the higher thermal stability of grown crystal as 249 °C. The dielectric response and mechanical behaviour of grown crystal were studied effectively. Density functional theory calculations were performed to probe the relationship between the structure and its properties including molecular optimization, Mulliken atomic charge distribution, frontier molecular orbital (FMOs) and molecular electrostatic potential map (MEP) analysis and first hyperpolarizability. All these experimental and computational results were discussed in this communication and it endorsed the ID compound as a potential NLO candidate could be employed in optoelectronics device applications in near future.

Spectroscopic mapping of the physical properties of supernova remnant N 49

Science.gov (United States)

Pauletti, D.; Copetti, M. V. F.

2016-10-01

Context. Physical conditions inside a supernova remnant can vary significantly between different positions. However, typical observational data of supernova remnants are integrated data or contemplate specific portions of the remnant. Aims: We study the spatial variation in the physical properties of the N 49 supernova remnant based on a spectroscopic mapping of the whole nebula. Methods: Long-slit spectra were obtained with the slit (~4' × 1.03″) aligned along the east-west direction from 29 different positions spaced by 2″ in declination. A total of 3248 1D spectra were extracted from sections of 2″ of the 2D spectra. More than 60 emission lines in the range 3550 Å to 8920 Å were measured in these spectra. Maps of the fluxes and of intensity ratios of these emission lines were built with a spatial resolution of 2″ × 2″. Results: An electron density map has been obtained using the [S II] λ6716 /λ6731 line ratio. Values vary from ~500 cm-3 at the northeast region to more than 3500 cm-3 at the southeast border. We calculated the electron temperature using line ratio sensors for the ions S+, O++, O+, and N+. Values are about 3.6 × 104 K for the O++ sensor and about 1.1 × 104 K for other sensors. The Hα/Hβ ratio map presents a ring structure with higher values that may result from collisional excitation of hydrogen. We detected an area with high values of [N II] λ6583/Hα extending from the remnant center to its northeastern border, which may be indicating an overabundance of nitrogen in the area due to contamination by the progenitor star. We found a radial dependence in many line intensity ratio maps. We observed an increase toward the remnant borders of the intensity ratio of any two lines in which the numerator comes before in the sequence [O III] λ5007, [O III] λ4363, [Ar III] λ7136, [Ne III] λ3869, [O II] λ7325, [O II] λ3727, He II λ4686, Hβ λ4861, [N II] λ6583, He I λ6678, [S II] λ6731, [S II] λ6716, [O I] λ6300, [Ca II] �

Composition-Structure-Property Relations of Compressed Borosilicate Glasses

Science.gov (United States)

Svenson, Mouritz N.; Bechgaard, Tobias K.; Fuglsang, Søren D.; Pedersen, Rune H.; Tjell, Anders Ø.; Østergaard, Martin B.; Youngman, Randall E.; Mauro, John C.; Rzoska, Sylwester J.; Bockowski, Michal; Smedskjaer, Morten M.

2014-08-01

Hot isostatic compression is an interesting method for modifying the structure and properties of bulk inorganic glasses. However, the structural and topological origins of the pressure-induced changes in macroscopic properties are not yet well understood. In this study, we report on the pressure and composition dependences of density and micromechanical properties (hardness, crack resistance, and brittleness) of five soda-lime borosilicate glasses with constant modifier content, covering the extremes from Na-Ca borate to Na-Ca silicate end members. Compression experiments are performed at pressures ≤1.0 GPa at the glass transition temperature in order to allow processing of large samples with relevance for industrial applications. In line with previous reports, we find an increasing fraction of tetrahedral boron, density, and hardness but a decreasing crack resistance and brittleness upon isostatic compression. Interestingly, a strong linear correlation between plastic (irreversible) compressibility and initial trigonal boron content is demonstrated, as the trigonal boron units are the ones most disposed for structural and topological rearrangements upon network compaction. A linear correlation is also found between plastic compressibility and the relative change in hardness with pressure, which could indicate that the overall network densification is responsible for the increase in hardness. Finally, we find that the micromechanical properties exhibit significantly different composition dependences before and after pressurization. The findings have important implications for tailoring microscopic and macroscopic structures of glassy materials and thus their properties through the hot isostatic compression method.

Structural, electronic and transport properties of armorphous/crystalline silicon heterojunctions

Energy Technology Data Exchange (ETDEWEB)

Schulze, Tim Ferdinand

2011-06-15

The present dissertation is concerned with the physical aspects of the a-Si:H/c-Si heterojunction in the context of PV research. In a first step, the technological development which took place in the framework of the thesis is summarized. Its main constituent was the development and implementation of ultrathin ({<=}10 nm) undoped a-Si:H[(i)a-Si:H] layers to improve the passivation of the c-Si surface with the goal of increasing the open-circuit voltage of the solar cell. It is shown that the effect of (i)a-Si:H interlayers depends on the c-Si substrate doping type, and that challenges exist particularly on the technologically more relevant (n)c-Si substrate. A precise optimization of (i)a-Si:H thickness and the doping level of the following a-Si:H top layers is required to realize an efficiency gain in the solar cell. In this chapter, the key scientific questions to be tackled in the main part of the thesis are brought up by the technological development. In the next chapter, the charge carrier transport through a-Si:H/c-Si heterojunctions is investigated making use of current-voltage (I/V) characteristics taken at different temperatures. The dominant transport mechanisms in a-Si:H/c-Si heterojunctions are identified, and the relevance for solar cell operation is discussed. It is found that in the bias regime relevant for solar cell operation, the theoretical framework for the description of carrier transport in classical c-Si solar cells applies as well, which enables to use I/V curves for a simple characterization of a-Si:H/c-Si structures. The next chapter deals with the microscopic characterization of ultrathin a-Si:H layers. Employing infrared spectroscopy, spectroscopic ellipsometry, photoelectron spectroscopy and secondary ion mass spectroscopy, the structural, electronic and optical properties of (i)a-Si:H are analyzed. It is found that ultrathin a-Si:H essentially behaves like layers of 10..100 times the thickness. This represents the basis for the

Organic bulk heterojunction photovoltaic structures: design, morphology and properties

International Nuclear Information System (INIS)

Bulavko, G V; Ishchenko, A A

2014-01-01

Main approaches to the design of organic bulk heterojunction photovoltaic structures are generalized and systematized. Novel photovoltaic materials based on fullerenes, organic dyes and related compounds, graphene, conjugated polymers and dendrimers are considered. The emphasis is placed on correlations between the chemical structure and properties of materials. The effect of morphology of the photoactive layer on the photovoltaic properties of devices is analyzed. Main methods of optimization of the photovoltaic properties are outlined. The bibliography includes 338 references

Imaging properties of small-pixel spectroscopic x-ray detectors based on cadmium telluride sensors

International Nuclear Information System (INIS)

Koenig, Thomas; Schulze, Julia; Zuber, Marcus; Rink, Kristian; Oelfke, Uwe; Butzer, Jochen; Hamann, Elias; Cecilia, Angelica; Zwerger, Andreas; Fauler, Alex; Fiederle, Michael

2012-01-01

Spectroscopic x-ray imaging by means of photon counting detectors has received growing interest during the past years. Critical to the image quality of such devices is their pixel pitch and the sensor material employed. This paper describes the imaging properties of Medipix2 MXR multi-chip assemblies bump bonded to 1 mm thick CdTe sensors. Two systems were investigated with pixel pitches of 110 and 165 μm, which are in the order of the mean free path lengths of the characteristic x-rays produced in their sensors. Peak widths were found to be almost constant across the energy range of 10 to 60 keV, with values of 2.3 and 2.2 keV (FWHM) for the two pixel pitches. The average number of pixels responding to a single incoming photon are about 1.85 and 1.45 at 60 keV, amounting to detective quantum efficiencies of 0.77 and 0.84 at a spatial frequency of zero. Energy selective CT acquisitions are presented, and the two pixel pitches' abilities to discriminate between iodine and gadolinium contrast agents are examined. It is shown that the choice of the pixel pitch translates into a minimum contrast agent concentration for which material discrimination is still possible. We finally investigate saturation effects at high x-ray fluxes and conclude with the finding that higher maximum count rates come at the cost of a reduced energy resolution. (paper)

Some Structural Properties of the Mixed Lead-Magnesium Hydroxyapatites

Science.gov (United States)

Kaaroud, K.; Ben Moussa, S.; Brigui, N.; Badraoui, B.

2018-02-01

Lead-magnesium hydroxyapatite solid solutions Pb(10- x)Mg x (PO4)6(OH)2 have been prepared via a hydrothermal process. They were characterized by X-ray powder diffraction, Transmission Electron Microscopy (TEM), chemical and IR spectroscopic analyses. The results of the structural refinement indicated that the limits of lead-magnesium solid solutions ( x ≤ 1.5), a regular decrease of the lattice constant a and a preferential magnesium distribution in site S(I). Through the progressive replacement of Pb2+ ( r = 0.133 nm) by the smaller cation Mg2+ ( r = 0.072 nm), all interatomic distances decrease in accordance with the decrease of the cell parameters. According to what could be expected from the coordinance of the metallic sites S(I) (hexacoordination) and S(II) (heptacoordination), the small magnesium cation preferentially occupies the four sites S(I). The results of the TEM analysis confirm the presence of magnesium in the starting solution and reveals the decrease in the average size of crystals. The IR spectra show the presence of the absorption bands characteristic for the apatite structure.

Interactions between radionuclides and organic colloids. Structure and reactivity of humic compounds; Interactions entre radionucleides et colloides organiques. Structure et reactivite des substances humiques

Energy Technology Data Exchange (ETDEWEB)

Plancque, G

2001-09-01

Humic compounds are the main organic colloids present in natural waters. These compounds can significantly modify the speciation of metals and control their properties, like migration, toxicity or bio-availability. It is thus important to study their speciation in conditions representative to those encountered in the natural environment. The aim of this work is to analyze the reactivity of these humic compounds. Two spectroscopic techniques have been used: the time-resolution laser spectro-fluorimetry, limited to the study of fluorescent elements, and the electro-spray source mass spectroscopy which requires the development of specific protocols for all elements of the periodic classification system. Europium, a fluorescent element analogue to trivalent actinides, has been chosen as test-metal for the intercomparison of both spectroscopic techniques. The first technique has permitted to determine the inorganic and organic speciation (spectra and lifetime of europium hydroxides and carbonates, and constants of interaction with humic acids, respectively). The limitations of this technique in the study of inorganic speciation has been evidenced. Humic compounds have a badly defined structure. The use of high-resolution mass spectroscopy has permitted to propose in a direct and experimental way, a molecular structure of aquatic fulvic acids in agreement with their known physico-chemical properties. (J.S.)

Influence of ion/atom arrival ratio on structure and optical properties of AlN films by ion beam assisted deposition

Energy Technology Data Exchange (ETDEWEB)

Meng, Jian-ping [Department of Energy Material and Technology, General Research Institute for Nonferrous Metals, Beijing 100088 (China); School of Engineering and Technology, China University of Geosciences, Beijing 100083 (China); Fu, Zhi-qiang, E-mail: fuzq@cugb.edu.cn [School of Engineering and Technology, China University of Geosciences, Beijing 100083 (China); Liu, Xiao-peng [Department of Energy Material and Technology, General Research Institute for Nonferrous Metals, Beijing 100088 (China); Yue, Wen; Wang, Cheng-biao [School of Engineering and Technology, China University of Geosciences, Beijing 100083 (China)

2014-10-30

Highlights: • AlN films were fabricated by dual ion beam sputtering. • Chemical bond status and phase composition of the films were studied by XPS and XRD. • Optical constants were measured by spectroscopic ellipsometry. • Influence of ion/atom arrival ratio on the films was studied. - Abstract: In order to improve the optical properties of AlN films, the influence of the ion/atom arrival ratio on the structure and optical characteristics of AlN films deposited by dual ion beam sputtering was studied by using X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy, spectroscopic ellipsometry and UV–vis spectroscopy. The films prepared at the ion/atom arrival ratio of 1.4 are amorphous while the crystalline quality is improved with the increase of the ion/atom arrival ratio. The films deposited at the ion/atom arrival ratio of no less than 1.8 have an approximately stoichiometric ratio and mainly consist of aluminum nitride with little aluminum oxynitride, while metallic aluminum component appears in the films deposited at the ion/atom arrival ratio of 1.4. When the ion/atom arrival ratio is not less than 1.8, films are smooth, high transmitting and dense. The films prepared with high ion/atom arrival ratio (≥1.8) display the characteristic of a dielectric. The films deposited at the ion/atom arrival ratio of 1.4 are coarse, opaque and show characteristic of cermet.

Studies of quenched disorder in La{sub 0.7}Ca{sub 0.3}MnO{sub 3}-type CMR manganite system from magnetic, transport and positron annihilation spectroscopic measurements

Energy Technology Data Exchange (ETDEWEB)

Chattopadhyay, S. [Department of Physics, Taki Government College, Taki 743429 (India); Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032 (India); Sarkar, A. [Department of Physics, Bangabasi Morning College, 19 Rajkumar Chakraborty Sarani, Kolkata 700009 (India); Pal, Sudipta [Department of Physics, Krishnagar Womens College, Krishnagar 741101 (India); Kulkarni, S.D. [Physical and Materials Chemistry Division, National Chemical Laboratory, Pune 411008 (India); Joy, P.A. [Physical and Materials Chemistry Division, National Chemical Laboratory, Pune 411008 (India); Chaudhuri, B.K. [Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032 (India)]. E-mail: sspbkc@rediffmail.com

2007-08-01

The effects of quenched disorder on the structural, transport and magnetic properties of the La{sub 0.7}Ca{sub 0.3}MnO{sub 3}-type colossal magnetoresistive (CMR) sample have been reported. Temperature-dependent resistivity and magnetization data of the quenched sample revealed interesting changes from those of the usual slow-cooled sample. This is attributed to the defects created in the quenched sample and confirmed from the X-ray diffraction (XRD) and positron annihilation spectroscopic studies.

Spectroscopic ellipsometry and polarimetry for materials and systems analysis at the nanometer scale: state-of-the-art, potential, and perspectives

Science.gov (United States)

Bergmair, Michael; Bruno, Giovanni; Cattelan, Denis; Cobet, Christoph; de Martino, Antonello; Fleischer, Karsten; Dohcevic-Mitrovic, Zorana; Esser, Norbert; Galliet, Melanie; Gajic, Rados; Hemzal, Dušan; Hingerl, Kurt; Humlicek, Josef; Ossikovski, Razvigor; Popovic, Zoran V.; Saxl, Ottilia

2009-01-01

This paper discusses the fundamentals, applications, potential, limitations, and future perspectives of polarized light reflection techniques for the characterization of materials and related systems and devices at the nanoscale. These techniques include spectroscopic ellipsometry, polarimetry, and reflectance anisotropy. We give an overview of the various ellipsometry strategies for the measurement and analysis of nanometric films, metal nanoparticles and nanowires, semiconductor nanocrystals, and submicron periodic structures. We show that ellipsometry is capable of more than the determination of thickness and optical properties, and it can be exploited to gain information about process control, geometry factors, anisotropy, defects, and quantum confinement effects of nanostructures. PMID:21170135

Studies of electronic and magnetic properties of LaVO3 thin film

Science.gov (United States)

Jana, Anupam; Karwal, Sharad; Choudhary, R. J.; Phase, D. M.

2018-04-01

We have investigated the electronic and magnetic properties of pulsed laser deposited Mott insulator LaVO3 (LVO) thin film. Structural characterization revels the single phase [00l] oriented LVO thin film. Enhancement of out of plane lattice parameter indicates the compressively strained LVO film. Electron spectroscopic studies demonstrate that vanadium is present in V3+ state. An energy dispersive X-ray spectroscopic study ensures the stoichiometric growth of the film. Very smooth surface is observed in scanning electron micrograph. Colour mapping for elemental distribution reflect the homogeneity of LVO film. The bifurcation between zero-field-cooled and Field-cooled curves clearly points towards the weak ferromagnetic phase presence in compressively strained LVO thin film. A finite value of coercivity at 300 K reflects the possibility of room temperature ferromagnetism of LVO thin film.

The effect of bismuth on the structure, magnetic and electric properties of Co2MnO4 spinel multiferroic

Science.gov (United States)

Chouaya, H.; Smari, M.; Walha, I.; Dhahri, E.; Graça, M. P. F.; Valente, M. A.

2018-04-01

Mixed Co2Mn1-xBixO4 (x = 0, x = 0.05 and x = 0.1) samples were prepared by the sol-gel method using the citric acid route and characterized by various techniques. The X-ray diffraction (XRD) and Raman spectroscopic analyses confirmed the formation of inverse spinel cubic structure with Fd 3 ‾ m space group. The introduction of Bismuth (Bi) into Co2MnO4 did not modify the ferrimagnetic character of the parent compound Co2MnO4, whereas the field-cooled magnetizations MFC and the Curie temperature Tc decreased when increasing the Bi content. The electrical properties showed an activation energy (Ea) increase caused by the decrease of the double-exchange interaction following the substitution of Mn3+ by Bi3+. Eventually, the temperature coefficient of resistance (TCR) shows significant values for all samples can be investigated also as good candidates for bolometer applications.

Spectroscopic studies of copper doped alkaline earth lead zinc phosphate glasses

Energy Technology Data Exchange (ETDEWEB)

Sastry, S. Sreehari, E-mail: sreeharisastry@yahoo.com [Department of Physics, Acharya Nagarjuna University, Nagarjunanagar 522510 (India); Rao, B. Rupa Venkateswara [Department of Physics, Acharya Nagarjuna University, Nagarjunanagar 522510 (India); Department of Physics, V.R. Siddhartha Engineering College, Vijayawada 52007 (India)

2014-02-01

In this paper spectroscopic investigation of Cu{sup 2+} doped alkaline earth lead zinc phosphate glasses was done through the spectroscopic techniques like X-ray diffraction, Ultra Violet (UV) absorption Spectroscopy, Electron Paramagnetic Resonance (EPR – X band), Fourier Transform Infra Red (FTIR) and Raman Spectroscopy. Alkaline earth lead zinc phosphate glasses containing 0.1% copper oxide (CuO) were prepared by the melt quenching technique. Spectroscopic studies indicated that there is a greater possibility for the copper ions to exist in Cu{sup 2+} state in these glasses. The optical absorption spectra indicated that the absorption peak of Cu{sup 2+} is a function of composition. The maxima absorption peak was reported at 862 nm for strontium lead zinc phosphate glass. Bonding parameters were calculated for the optical and EPR data. All these spectral results indicated clearly that there are certain structural changes in the present glass system with different alkaline earth contents. The IR and Raman spectra noticed the breaking of the P–O–P bonds and creating more number of new P–O–Cu bonds.

Spectroscopic studies of copper doped alkaline earth lead zinc phosphate glasses

International Nuclear Information System (INIS)

Sastry, S. Sreehari; Rao, B. Rupa Venkateswara

2014-01-01

In this paper spectroscopic investigation of Cu 2+ doped alkaline earth lead zinc phosphate glasses was done through the spectroscopic techniques like X-ray diffraction, Ultra Violet (UV) absorption Spectroscopy, Electron Paramagnetic Resonance (EPR – X band), Fourier Transform Infra Red (FTIR) and Raman Spectroscopy. Alkaline earth lead zinc phosphate glasses containing 0.1% copper oxide (CuO) were prepared by the melt quenching technique. Spectroscopic studies indicated that there is a greater possibility for the copper ions to exist in Cu 2+ state in these glasses. The optical absorption spectra indicated that the absorption peak of Cu 2+ is a function of composition. The maxima absorption peak was reported at 862 nm for strontium lead zinc phosphate glass. Bonding parameters were calculated for the optical and EPR data. All these spectral results indicated clearly that there are certain structural changes in the present glass system with different alkaline earth contents. The IR and Raman spectra noticed the breaking of the P–O–P bonds and creating more number of new P–O–Cu bonds

Orientation determination of interfacial beta-sheet structures in situ.

Science.gov (United States)

Nguyen, Khoi Tan; King, John Thomas; Chen, Zhan

2010-07-01

Structural information such as orientations of interfacial proteins and peptides is important for understanding properties and functions of such biological molecules, which play crucial roles in biological applications and processes such as antimicrobial selectivity, membrane protein activity, biocompatibility, and biosensing performance. The alpha-helical and beta-sheet structures are the most widely encountered secondary structures in peptides and proteins. In this paper, for the first time, a method to quantify the orientation of the interfacial beta-sheet structure using a combined attenuated total reflectance Fourier transformation infrared spectroscopic (ATR-FTIR) and sum frequency generation (SFG) vibrational spectroscopic study was developed. As an illustration of the methodology, the orientation of tachyplesin I, a 17 amino acid peptide with an antiparallel beta-sheet, adsorbed to polymer surfaces as well as associated with a lipid bilayer was determined using the regular and chiral SFG spectra, together with polarized ATR-FTIR amide I signals. Both the tilt angle (theta) and the twist angle (psi) of the beta-sheet at interfaces are determined. The developed method in this paper can be used to obtain in situ structural information of beta-sheet components in complex molecules. The combination of this method and the existing methodology that is currently used to investigate alpha-helical structures will greatly broaden the application of optical spectroscopy in physical chemistry, biochemistry, biophysics, and structural biology.

DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

Directory of Open Access Journals (Sweden)

Mohamed Bourass

2017-07-01

Full Text Available In this work, a theoretical study on five organic π-conjugated molecules based on thieno[3,2-b][1]benzothiophene using together quantum methods, density functional theory (DFT and its derivative time dependent-density functional theory (TD-DFT is reported. Different electron side groups were introduced as a bridge to investigate their effects on the electronic structure; The HOMO, LUMO, chemical hardness (η, chemical potential (μ, electronegativity (χ, electrophilicity power (ω, reorganization energy total (λtotal, open circuit voltage (Voc, the gap energy and NBO analysis of these compounds have been reported and discussed in this paper. Thus, our aim is to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations, and at the same time, we are interested to make an idea on the parameters influencing the photovoltaic efficiency toward a better understanding of the structure–property relationships. The calculated results of these compounds reveal that C4, C5, with thiophene and thienopyrazine as a bridge group respectively, can be used as a potential donor of electron in organic Bulk Heterojunction solar cells (BHJ, due to its best electronic and optical properties and good photovoltaic parameters. The study of electronic, optical and structural properties of these compounds could help to design more efficient functional photovoltaic organic materials.

Structural properties of the Hugoniot curve

International Nuclear Information System (INIS)

Chaisse, F.

2002-01-01

This report is devoted to the structural properties analysis of the HUGONIOT curve, independently of the equation of state (E 0 S) display. The general properties so coming out are applied to the shock waves interacting studies. When phase transitions are present we investigate the splitting of shock waves and also the rarefaction waves. To end with, we present the shock instabilities and the non-uniqueness of solutions when specific E 0 S are present. (author)

CRITICAL MECHANICAL PROPERTIES OF STRUCTURAL LIGHT-WEIGHT CONCRETE AND THE EFFECTS OF THESE PROPERTIES ON THE DESIGN OF THE PAVEMENT STRUCTURE.

Science.gov (United States)

1965-01-01

In this study, critical mechanical properties of structural lightweight concrete were determined and utilized in the evaluation of a design of concrete pavements. Also presented are the critical mechanical properties resulting from unrestrained and r...

Investigation into structure and dehydration dynamic of gallic acid monohydrate: A Raman spectroscopic study.

Science.gov (United States)

Cai, Qiang; Xue, Jiadan; Wang, Qiqi; Du, Yong

2018-05-02

The dehydration process of gallic acid monohydrate was carried out by heating method and characterized using Raman spectroscopic technique. Density functional theory calculation with B3LYP function is applied to simulate optimized structures and vibrational frequencies of anhydrous gallic acid and its corresponding monohydrated form. Different vibrational modes are assigned by comparison between experimental and theoretical Raman spectra of above two polymorphs. Raman spectra show that vibrational modes of the monohydrate are distinctively different from those of anhydrous one. Meanwhile, the dynamic information about dehydration process of gallic acid monohydrate could also be observed and monitored directly with the help of Raman spectral analysis. The decay rate of the characteristic band from gallic acid monohydrate and the growth rate of anhydrous one are pretty consistent with each other. It indicates that there is no intermediate present during the dehydration process of gallic acid monohydrate. The results could offer us benchmark works for identifying both anhydrous and hydrated pharmaceutical compounds, characterizing their corresponding molecular conformation within various crystalline forms, and also providing useful information about the process of dehydration dynamic at the microscopic molecular level. Copyright © 2018 Elsevier B.V. All rights reserved.

Spectroscopic studies on the interaction between ZnSe nanoparticles with bovine serum albumin

International Nuclear Information System (INIS)

Chen, Zhi; Wu, Dudu

2012-01-01

The interaction between ZnSe nanoparticles (NPs) and bovine serum albumin (BSA) was studied by UV–vis, fluorescence spectroscopic techniques. The results showed that the fluorescence of BSA was strongly quenched by ZnSe NPs and the quenching mechanism was discussed to be a static quenching procedure, which was proved by quenching constant (K q ). The recorded UV–vis data and the fluorescence data quenching by the ZnSe NPs showed that the interaction between them leads to the formation of ZnSe–BSA complex. Based on the synchronous fluorescence spectra, it was established that the conformational change of BSA was induced by the interaction of ZnSe with the tyrosine micro-region of the BSA molecules. Furthermore, the temperature effects on the structural and spectroscopic properties of individual ZnSe NPs and protein and their bioconjugates (ZnSe–BSA) were also researched. It was found that, compared to the monotonic decrease of the individual ZnSe NPs fluorescence intensity, the temperature dependence of the ZnSe–BSA emission had a much more complex behavior, which was highly sensitive to the conformational changes of the protein. - Highlights: ►Interaction between bovine serum albumin (BSA) and ZnSe nanoparticles was studied. ► UV–vis data and fluorescence data demonstrated the formation of ZnSe–BSA complex. ► Temperature dependence of ZnSe–BSA emission was sensitive to the conformational changes of protein.

Investigation of optical properties of Ag: PMMA nanocomposite structures