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Sample records for pyrrole couplings adjacent

  1. Exchange coupling between laterally adjacent nanomagnets

    Science.gov (United States)

    Dey, H.; Csaba, G.; Bernstein, G. H.; Porod, W.

    2016-09-01

    We experimentally demonstrate exchange-coupling between laterally adjacent nanomagnets. Our results show that two neighboring nanomagnets that are each antiferromagnetically exchange-coupled to a common ferromagnetic bottom layer can be brought into strong ferromagnetic interaction. Simulations show that interlayer exchange coupling effectively promotes ferromagnetic alignment between the two nanomagnets, as opposed to antiferromagnetic alignment due to dipole-coupling. In order to experimentally demonstrate the proposed scheme, we fabricated arrays of pairs of elongated, single-domain nanomagnets. Magnetic force microscopy measurements show that most of the pairs are ferromagnetically ordered. The results are in agreement with micromagnetic simulations. The presented scheme can achieve coupling strengths that are significantly stronger than dipole coupling, potentially enabling far-reaching applications in Nanomagnet Logic, spin-wave devices and three-dimensional storage and computing.

  2. Nonlinear spin wave coupling in adjacent magnonic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Sadovnikov, A. V., E-mail: sadovnikovav@gmail.com; Nikitov, S. A. [Laboratory “Metamaterials,” Saratov State University, Saratov 410012 (Russian Federation); Kotel' nikov Institute of Radioengineering and Electronics, Russian Academy of Sciences, Moscow 125009 (Russian Federation); Beginin, E. N.; Morozova, M. A.; Sharaevskii, Yu. P.; Grishin, S. V.; Sheshukova, S. E. [Laboratory “Metamaterials,” Saratov State University, Saratov 410012 (Russian Federation)

    2016-07-25

    We have experimentally studied the coupling of spin waves in the adjacent magnonic crystals. Space- and time-resolved Brillouin light-scattering spectroscopy is used to demonstrate the frequency and intensity dependent spin-wave energy exchange between the side-coupled magnonic crystals. The experiments and the numerical simulation of spin wave propagation in the coupled periodic structures show that the nonlinear phase shift of spin wave in the adjacent magnonic crystals leads to the nonlinear switching regime at the frequencies near the forbidden magnonic gap. The proposed side-coupled magnonic crystals represent a significant advance towards the all-magnonic signal processing in the integrated magnonic circuits.

  3. Uplink scheduling and adjacent-channel coupling loss analysis for TD-LTE deployment.

    Science.gov (United States)

    Yeo, Woon-Young; Moon, Sung Ho; Kim, Jae-Hoon

    2014-01-01

    TD-LTE, one of the two duplexing modes in LTE, operates in unpaired spectrum and has the advantages of TDD-based technologies. It is expected that TD-LTE will be more rapidly deployed in near future and most of WiMax operators will upgrade their networks to TD-LTE gradually. Before completely upgrading to TD-LTE, WiMax may coexist with TD-LTE in an adjacent frequency band. In addition, multiple TD-LTE operators may deploy their networks in adjacent bands. When more than one TDD network operates in adjacent frequency bands, severe interference may happen due to adjacent channel interference (ACI) and unsynchronized operations. In this paper, coexistence issues between TD-LTE and other systems are analyzed and coexistence requirements are provided. This paper has three research objectives. First, frame synchronization between TD-LTE and WiMax is discussed by investigating possible combinations of TD-LTE and WiMax configurations. Second, an uplink scheduling algorithm is proposed to utilize a leakage pattern of ACI in synchronized operations. Third, minimum requirements for coexistence in unsynchronized operations are analyzed by introducing a concept of adjacent-channel coupling loss. From the analysis and simulation results, we can see that coexistence of TD-LTE with other TDD systems is feasible if the two networks are synchronized. For the unsynchronized case, some special cell-site engineering techniques may be required to reduce the ACI.

  4. Uplink Scheduling and Adjacent-Channel Coupling Loss Analysis for TD-LTE Deployment

    Directory of Open Access Journals (Sweden)

    Woon-Young Yeo

    2014-01-01

    Full Text Available TD-LTE, one of the two duplexing modes in LTE, operates in unpaired spectrum and has the advantages of TDD-based technologies. It is expected that TD-LTE will be more rapidly deployed in near future and most of WiMax operators will upgrade their networks to TD-LTE gradually. Before completely upgrading to TD-LTE, WiMax may coexist with TD-LTE in an adjacent frequency band. In addition, multiple TD-LTE operators may deploy their networks in adjacent bands. When more than one TDD network operates in adjacent frequency bands, severe interference may happen due to adjacent channel interference (ACI and unsynchronized operations. In this paper, coexistence issues between TD-LTE and other systems are analyzed and coexistence requirements are provided. This paper has three research objectives. First, frame synchronization between TD-LTE and WiMax is discussed by investigating possible combinations of TD-LTE and WiMax configurations. Second, an uplink scheduling algorithm is proposed to utilize a leakage pattern of ACI in synchronized operations. Third, minimum requirements for coexistence in unsynchronized operations are analyzed by introducing a concept of adjacent-channel coupling loss. From the analysis and simulation results, we can see that coexistence of TD-LTE with other TDD systems is feasible if the two networks are synchronized. For the unsynchronized case, some special cell-site engineering techniques may be required to reduce the ACI.

  5. Quantitation of Pyrrole-Imidazole Polyamide in Rat Plasma by High-Performance Liquid Chromatography Coupled with UV Detection

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    Tomonori Kamei

    2012-01-01

    Full Text Available A simple and robust method using high-performance liquid chromatography with UV detection was developed and validated for the determination of six pyrrole-imidazole (PI polyamides (HN.49, TGF-β1f, TGF-β1t, HN.50f, HN.50t, and LOX-1 in rat plasma. After the plasma proteins were precipitated with methanol containing phenacetin as an internal standard, the analytes were separated on a Luna C18 (2 (5 μm, 4.6×150 mm. Calibration curves were linear over the range of 0.5 to 200 μg/mL for HN.49, 0.25 to 200 μg/mL for TGF-β1f, TGF-β1t, HN.50t, and LOX-1, 1 to 200 μg/mL for HN.50f in rat plasma. The inter- and intraday precision were below 15%, and the accuracy was within 15% at the quality controls. The validated method was successfully applied to sample analysis for the pharmacokinetic study.

  6. Cyclo[n]pyrroles and methods thereto

    Energy Technology Data Exchange (ETDEWEB)

    Sessler, Jonathan L.; Seidel, Daniel; Bolze, Frederic R.; Koehler, Thomas

    2006-01-10

    The present invention provides an oxidative coupling procedure that allows efficient synthesis of novel cyclo[n]pyrrole macrocycles. Therefore, the present invention provides cyclo[n]pyrroles where n is 6, 7, 8, 9, 10, 11, or 12, and derivatives, multimers, isomers, and ion and neutral molecule complexes thereof as new compositions of matter. A protonated form of cyclo[n]pyrrole displays a gap of up to 700 nm between strong Soret and Q-like absorption bands in the electronic spectrum, demonstrating no significant ground state absorption in the visible portion of the electronic spectrum. Uses of cyclo[n]pyrroles as separation media, nonlinear optical materials, information storage media and infrared filters are provided.

  7. Synthesis of new pyrrole–pyridine-based ligands using an in situ Suzuki coupling method

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    Matthias Böttger

    2012-07-01

    Full Text Available The compounds 6-(pyrrol-2-yl-2,2‘-bipyridine, 2-(pyrrol-2-yl-1,10-phenanthroline and 2-(2-(N-methylbenz[d,e]imidazole-6-(pyrrol-2-yl-pyridine were synthesized by using an in situ generated boronic acid for the Suzuki coupling. Crystals of the products could be grown and exhibited interesting structures by X-ray analysis, one of them showing a chain-like network with the adjacent molecules linked to each other via intermolecular N–H…N hydrogen bonds.

  8. Determination of pyrazole and pyrrole pesticides in environmental water samples by solid-phase extraction using multi-walled carbon nanotubes as adsorbent coupled with high-performance liquid chromatography.

    Science.gov (United States)

    Ma, Jiping; Lu, Xi; Xia, Yan; Yan, Fengli

    2015-02-01

    A solid-phase extraction (SPE) method using multi-walled carbon nanotubes as adsorbent coupled with high-performance liquid chromatography was developed for the determination of four pyrazole and pyrrole pesticides (fenpyroximate, chlorfenapyr, fipronil and flusilazole) in environmental water samples. Several parameters, such as extraction adsorbent, elution solvent and volume and sample loading flow rate were optimized to obtain high SPE recoveries and extraction efficiency. The calibration curves for the pesticides extracted were linear in the range of 0.05-10 μg L(-1) for chlorfenapyr and fenpyroximate and 0.05-20 μg L(-1) for fipronil and flusilazole, with the correlation coefficients (r(2)) between 0.9966 and 0.9990. The method gave good precisions (relative standard deviation %) from 2.9 to 10.1% for real spiked samples from reservoir water and seawater; method recoveries ranged 92.2-105.9 and 98.5-103.9% for real spiked samples from reservoir water and seawater, respectively. Limits of detection (S/N = 3) for the method were determined to be 8-19 ng L(-1). The optimized method was successfully applied to the determination of four pesticides of pyrazoles and pyrroles in real environmental water samples. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  9. 2-Ethyl 4-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

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    Gui-Fen Lu

    2012-02-01

    Full Text Available The title pyrrole derivative compound, C12H17NO4, was synthesized from methyl 3-oxopentanoate by a Knorr-type reaction and contains a pyrrole ring to which two diagonal alkoxycarbonyl groups and two diagonal alkyl substituents are attached. The methylcarbonyl and ethylcarbonyl substituents are approximately co-planar with the pyrrole ring, making dihedral angles of 5.64 (2 and 3.44 (1°, respectively. In the crystal, adjacent molecules are assembled by pairs of N—H...O hydrogen bonds into dimers in a head-to-head mode.

  10. Electrical coupling between the myenteric interstitial cells of Cajal and adjacent muscle layers in the guinea-pig gastric antrum.

    Science.gov (United States)

    Cousins, H M; Edwards, F R; Hickey, H; Hill, C E; Hirst, G D S

    2003-08-01

    Intracellular recordings were made from short segments of the muscular wall of the guinea-pig gastric antrum. Preparations were impaled using two independent microelectrodes, one positioned in the circular layer and the other either in the longitudinal layer, in the network of myenteric interstitial cells of Cajal (ICCMY) or in the circular layer. Cells in each layer displayed characteristic patterns of rhythmical activity, with the largest signals being generated by ICCMY. Current pulses injected into the circular muscle layer produced electrotonic potentials in each cell layer, indicating that the layers are electrically interconnected. The amplitudes of these electrotonic potentials were largest in the circular layer and smallest in the longitudinal layer. An analysis of electrical coupling between the three layers suggests that although the cells in each layer are well coupled to neighbouring cells, the coupling between either muscle layer and the network of ICCMY is relatively poor. The electrical connections between ICCMY and the circular layer did not rectify. In parallel immunohistochemical studies, the distribution of the connexins Cx40, Cx43 and Cx45 within the antral wall was determined. Only Cx43 was detected; it was widely distributed on ICCMY and throughout the circular smooth muscle layer, being concentrated around ICCIM, but was less abundant in the circular muscle layer immediately adjacent to ICCMY. Although the electrophysiological studies indicate that smooth muscle cells in the longitudinal muscle layer are electrically coupled to each other, none of the connexins examined were detected in this layer.

  11. Catalytic mechanisms of direct pyrrole synthesis via dehydrogenative coupling mediated by PNP-Ir or PNN-Ru pincer complexes: Crucial role of proton-transfer shuttles in the PNP-Ir system

    KAUST Repository

    Qu, Shuanglin

    2014-04-02

    Kempe et al. and Milstein et al. have recently advanced the dehydrogenative coupling methodology to synthesize pyrroles from secondary alcohols (e.g., 3) and β-amino alcohols (e.g., 4), using PNP-Ir (1) and PNN-Ru (2) pincer complexes, respectively. We herein present a DFT study to characterize the catalytic mechanism of these reactions. After precatalyst activation to give active 1A/2A, the transformation proceeds via four stages: 1A/2A-catalyzed alcohol (3) dehydrogenation to give ketone (11), base-facilitated C-N coupling of 11 and 4 to form an imine-alcohol intermediate (18), base-promoted cyclization of 18, and catalyst regeneration via H2 release from 1R/2R. For alcohol dehydrogenations, the bifunctional double hydrogen-transfer pathway is more favorable than that via β-hydride elimination. Generally, proton-transfer (H-transfer) shuttles facilitate various H-transfer processes in both systems. Notwithstanding, H-transfer shuttles play a much more crucial role in the PNP-Ir system than in the PNN-Ru system. Without H-transfer shuttles, the key barriers up to 45.9 kcal/mol in PNP-Ir system are too high to be accessible, while the corresponding barriers (<32.0 kcal/mol) in PNN-Ru system are not unreachable. Another significant difference between the two systems is that the addition of alcohol to 1A giving an alkoxo complex is endergonic by 8.1 kcal/mol, whereas the addition to 2A is exergonic by 8.9 kcal/mol. The thermodynamic difference could be the main reason for PNP-Ir system requiring lower catalyst loading than the PNN-Ru system. We discuss how the differences are resulted in terms of electronic and geometric structures of the catalysts and how to use the features in catalyst development. © 2014 American Chemical Society.

  12. Systematical analysis for the mixed couplings of two adjacent modified split ring resonators and the application to compact microstrip bandpass filters

    Science.gov (United States)

    Huang, Yongjun; Wen, Guangjun; Li, Jian

    2014-10-01

    In this paper we synthesize a new kind of modified split ring resonator (SRR) and characterize its mixed couplings between two adjacent such SRRs with all the possible arrangements on one side of a conventional dielectric substrate. Based on the analysis of the mixed couplings, the compact microstrip bandpass filters composed of the proposed modified SRRs are systematically analyzed. We found that two designs out of all the cases have quite well bandpass filter characteristics, e.g., low insert loss within the wide passband, sharp reductions and transmission zeros out of the passband, and harmonic suppression characteristics for a wide frequency range. Both experimental demonstrations and numerical simulations are performed to verify the designed filters and the results agree well with each other. Such kind of filter design can be flexibly integrated in the miniaturized radio frequency/microwave circuits.

  13. Systematical analysis for the mixed couplings of two adjacent modified split ring resonators and the application to compact microstrip bandpass filters

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    Yongjun Huang

    2014-10-01

    Full Text Available In this paper we synthesize a new kind of modified split ring resonator (SRR and characterize its mixed couplings between two adjacent such SRRs with all the possible arrangements on one side of a conventional dielectric substrate. Based on the analysis of the mixed couplings, the compact microstrip bandpass filters composed of the proposed modified SRRs are systematically analyzed. We found that two designs out of all the cases have quite well bandpass filter characteristics, e.g., low insert loss within the wide passband, sharp reductions and transmission zeros out of the passband, and harmonic suppression characteristics for a wide frequency range. Both experimental demonstrations and numerical simulations are performed to verify the designed filters and the results agree well with each other. Such kind of filter design can be flexibly integrated in the miniaturized radio frequency/microwave circuits.

  14. Kinematic coupling relationships exist between non-adjacent segments of the foot and ankle of healthy subjects

    NARCIS (Netherlands)

    Dubbeldam, R.; Nester, C.; Nene, A.V.; Hermens, H.J.; Buurke, J.H.

    2013-01-01

    Pathologies of foot and ankle structures affect the kinematics at the site of the impaired structure but also influence kinematics elsewhere in the foot and ankle. An understanding of kinematic coupling relationships in the foot could provide insight into mechanisms that explain differences in foot

  15. Nucleophilic and electrophilic cyclization of N-alkyne-substituted pyrrole derivatives: Synthesis of pyrrolopyrazinone, pyrrolotriazinone, and pyrrolooxazinone moieties

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    Işıl Yenice

    2017-05-01

    Full Text Available Intramolecular nucleophilic and electrophilic cyclization of N-alkyne-substituted pyrrole esters is described. Efficient routes towards the synthesis of pyrrolopyrazinone, pyrrolotriazinone and pyrrolooxazinone have been developed. First, N-alkyne-substituted pyrrole ester derivatives were synthesized. Introduction of various substituents into the alkyne functionality was accomplished by a copper-catalyzed cross-coupling reaction. Nucleophilic cyclization of N-alkyne-substituted methyl 1H-pyrrole-2-carboxylates with hydrazine afforded the 6-exo-dig/6-endo-dig cyclization products depending on the electronic nature of the substituents attached to the alkyne. On the other hand, cyclization of N-alkyne-substituted methyl 1H-pyrrole-2-carboxylates with iodine only resulted in the formation of the 6-endo-dig cyclization product regardless of the substitution of the alkyne functionality.

  16. A new pyrrole alkaloid from seeds of Castanea sativa.

    Science.gov (United States)

    Hiermann, Alois; Kedwani, Samir; Schramm, Hans Wolfgang; Seger, Christoph

    2002-02-01

    A new pyrrole alkaloid, methyl-(5-formyl-1H-pyrrole-2-yl)-4-hydroxybutyrate (1), was isolated from sweet chestnut seeds and its structure elucidated on the basis of data from NMR spectroscopy and by comparison with synthetic analogues.

  17. N-Benzyl-2,5-bis(2-thienyl)pyrrole.

    Science.gov (United States)

    Palenzuela Conde, Jesús; Elsegood, Mark R J; Ryder, Karl S

    2004-03-01

    The solid-state structure of the title compound, C19H15NS2, is unusual among substituted thiophene/pyrrole derivatives in that the molecular packing is dominated by pi-pi interactions between the benzyl substituents. This may be due to the large torsion angles observed between adjacent heterocycles. Torsion angles between adjacent rings in polypyrrole and polythiophene conducting polymers are related to conjugation length and the conductivity properties of the polymer materials. The title compound crystallizes in space group P21/c with two molecules in the asymmetric unit, both of which exhibit disorder in one of their thiophene rings.

  18. Chemistry of sulfonylmethyl isocyanides. 45. A direct synthesis of 2-(trimethylstannyl)pyrroles from Michael acceptors and stannylated tosylmethyl isocyanide

    NARCIS (Netherlands)

    Dijkstra, HP; ten Have, Ronald; van Leusen, A.M.

    1998-01-01

    A series of 2-(trimethylstannyl)pyrroles 3, with substituents at the 3- and 4-positions, is synthesized efficiently by a base-induced reaction of stannylated TosMIC with Michael accepters. Stills cross-couplings with bromobenzene and double cross-couplings with 1,4-dibromobenzene have been achieved

  19. BRIEF COMMUNICATIONS: Picosecond spectroscopy of pyrrol pigments

    Science.gov (United States)

    Lippitsch, M. E.; Leitner, A.; Riegler, M.; Aussenegg, F. R.

    1982-05-01

    Picosecond fluorescence and absorption spectroscopy methods were used to study pyrromethenone, pyrromethene, and biliverdin. These methods made it possible to determine some details of the kinetics of various relaxation mechanisms. The results obtained provided a better understanding of the biological action of pyrrol pigments.

  20. Tris[2-(pyrrol-2-ylmethyleneaminoethyl]amine

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    Hongbing Fu

    2008-03-01

    Full Text Available The title compound, C21H27N7, was synthesized by reaction of tris(2-aminoethylamine and pyrrole-2-carbaldehyde in ethanol at room temperature. The structure is stabilized by intra- and intermolecular C—H...N and N—H...N hydrogen-bonding interactions.

  1. Flexible supercapacitor based on electrochemically synthesized pyrrole formyl pyrrole copolymer coated on carbon microfibers

    Science.gov (United States)

    Gholami, Mehrdad; Moozarm Nia, Pooria; Narimani, Leila; Sokhakian, Mehran; Alias, Yatimah

    2016-08-01

    The main objective of this work is to prepare a flexible supercapacitor using electrochemically synthesized pyrrole formyl pyrrole copolymer P(Py-co-FPy) coated on the carbon microfibers. Due to difficulties of working with carbon microfibers, glassy carbon was used to find out optimized conditions by varying mole ratio of pyrrole and formyl pyrrole monomers on the capacitance value. The prepared electrodes were characterized using Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscope (FESEM), Brunauer-Emmett-Teller (BET) analysis, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). Then the X-ray photoelectron spectroscopy (XPS) was used to characterize the optimized electrode. The specific capacitance is calculated using cyclic voltammetry, charge/discharge method, and impedance spectroscopy. The charge/discharge study reveals that the best specific capacitance is estimated to be 220.3 mF cm-2 for equal mole fraction of pyrrole and formyl pyrrole Py (0.1)-FP (0.1) at discharge current of 3 × 10-4 A. This optimized electrode keeps about 92% of its capacitance value in high current of discharging. The specific capacitances calculated by all the mentioned methods are in agreement with each other. Finally, the found optimized conditions were successfully applied to produce a flexible supercapacitor on the surface of carbon microfibers.

  2. Electrochemical polypyrrole formation from pyrrole 'adlayer'.

    Science.gov (United States)

    Plausinaitis, Deivis; Sinkevicius, Linas; Mikoliunaite, Lina; Plausinaitiene, Valentina; Ramanaviciene, Almira; Ramanavicius, Arunas

    2017-01-04

    In this research study, we investigated the morphology of polypyrrole nanostructures, which were formed during the electrochemical deposition of conducting polymer. An electrochemical quartz crystal microbalance (EQCM) cell equipped with a flow-through system was employed to exchange solutions of different compositions within the EQCM cell. When bare PBS buffer in the EQCM cell was exchanged with PBS buffer with pyrrole we observed a distinct increase in the resonance frequency Δf. This change in the resonance frequency and electrical capacitance, which was calculated from electrochemical impedance spectroscopy (EIS) data, illustrate that pyrrole on the surface of the gold electrode formed an adsorbed layer (adlayer). The formation of a pyrrole adlayer before the potential pulse that induced polymerization was investigated by QCM-based measurements. The electrochemical polymerization of this adlayer was induced by a single potential pulse and a nanostructured layer, which consisted of adsorbed polypyrrole (Ppy) nanoparticles with a diameter of 50 nm, was formed. QCM and EIS data revealed that by the next cycle of the electrochemical formation of Ppy, which was investigated after flow-through-based exchange of solutions, the initially formed Ppy surface was covered by the adlayer of pyrrole. This adlayer was desorbed when pyrrole was removed from the solution. When electrochemical polymerization was performed using 50 potential pulses, a Ppy layer, which had more complex morphology, was formed on the EQCM crystal. Scanning electron microscopy showed that the conductivity of this layer was unequally distributed. We observed that the polypyrrole layer formed by electrochemical deposition, which was performed using potential pulses, was formed out of aggregated spherical Ppy particles with a diameter of 50 nm.

  3. Hydrolytic study of the copolymer Poly pyrrole/ Polyethyleneglycol and Poly pyrrole synthesized by plasma; Estudio hidrolitico del copolimero polipirrol/polietilenglicol y polipirrol sintetizado por plasma

    Energy Technology Data Exchange (ETDEWEB)

    Colin, E.; Enriquez, M.A.; Olayo, M.G.; Cruz, G.J.; Carapia, L.; Romero, M. [ININ, 52045 Ocoyoacac, Estado de Mexico (Mexico); Morales, J.; Olayo, R. [UAM-I, A.P. 55-534 Iztapalapa, Mexico D.F. (Mexico)

    2006-07-01

    In this work the study about the hydrolytic compatibility of semiconductor polymers, copolymer Poly pyrrole/ Polyethyleneglycol (PPy/PEG) and Poly pyrrole (PPy) for their possible use as biomaterials. The polymers were synthesized by plasma between 10 and 100 W, with discharges of splendor RF to 13.5 MHz with resistive coupling. The hydrolytic affinity was evaluated calculating the contact angle with solutions of NaCl, NaCl-MgSO{sub 4} and Krebs-Ringer. The results show a hydrophilicity increment due to the increase of the surface ruggedness with the synthesis energy. On the contrary, the crystallinity diminishes when increasing the power in PPy and it stays approximately constant in PPy/PEG. The electric conductivity presents a growth from 2 to 4 magnitude orders in function of the water content in the polymers. (Author)

  4. Vibrational Overtone Spectroscopy of Pyrrole and Pyrrolidine

    Science.gov (United States)

    1991-05-23

    general pattern is a strong peak accompanied by two or three weaker peaks to lower energy. For instance, the 13,305 cm-I band in pyrrole has three weaker...Orza, J.M. Anales de Quimica 1984, 80, 59. 29. Navarro, R.; Orza, J.M. Anales de Quimica 1982, 79, 557. 30. Xie, Y; Fan, K.; Boggs,J., Molec. Phys

  5. Flexible supercapacitor based on electrochemically synthesized pyrrole formyl pyrrole copolymer coated on carbon microfibers

    Energy Technology Data Exchange (ETDEWEB)

    Gholami, Mehrdad, E-mail: mehrdad897@um.edu.my [University of Malaya center for ionic liquids, Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Department of Chemistry, Marvdasht Branch, Islamic Azad University, P.O. Box 465, Marvdasht (Iran, Islamic Republic of); Moozarm Nia, Pooria, E-mail: pooriamn@yahoo.com [University of Malaya center for ionic liquids, Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Narimani, Leila, E-mail: Narimani.leila@gmail.com [University of Malaya center for ionic liquids, Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Sokhakian, Mehran, E-mail: m.sokhakian@gmail.com [University of Malaya center for ionic liquids, Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Alias, Yatimah, E-mail: yatimah70@um.edu.my [University of Malaya center for ionic liquids, Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia); Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2016-08-15

    Highlights: • A Flexible supercapacitor prepared by carbon microfibers coated with P(Py-co-FPy). • The variation of capacitance with different mole ratio of monomers is investigated. • The capacitance measured by different electrochemical methods. • This flexible supercapacitor can be discharged in higher currents for longer time. - Abstract: The main objective of this work is to prepare a flexible supercapacitor using electrochemically synthesized pyrrole formyl pyrrole copolymer P(Py-co-FPy) coated on the carbon microfibers. Due to difficulties of working with carbon microfibers, glassy carbon was used to find out optimized conditions by varying mole ratio of pyrrole and formyl pyrrole monomers on the capacitance value. The prepared electrodes were characterized using Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscope (FESEM), Brunauer–Emmett–Teller (BET) analysis, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). Then the X-ray photoelectron spectroscopy (XPS) was used to characterize the optimized electrode. The specific capacitance is calculated using cyclic voltammetry, charge/discharge method, and impedance spectroscopy. The charge/discharge study reveals that the best specific capacitance is estimated to be 220.3 mF cm{sup −2} for equal mole fraction of pyrrole and formyl pyrrole Py (0.1)-FP (0.1) at discharge current of 3 × 10{sup −4} A. This optimized electrode keeps about 92% of its capacitance value in high current of discharging. The specific capacitances calculated by all the mentioned methods are in agreement with each other. Finally, the found optimized conditions were successfully applied to produce a flexible supercapacitor on the surface of carbon microfibers.

  6. Probing the hydrolytic reactivity of 2-difluoromethyl pyrroles.

    Science.gov (United States)

    Melanson, Jennifer A; Figliola, Carlotta; Smithen, Deborah A; Kajetanowicz, Aleksandra K; Thompson, Alison

    2016-12-20

    α-Difluoromethyl pyrroles were found to be stable while N-protected with an electron-withdrawing group. Due to the propensity of pyrroles to access azafulvenium-like intermediates, the C-F bonds of an α-difluoromethyl substituent are labile under hydrolytic conditions. The presence of certain electron-withdrawing substituents about the pyrrolic ring can accelerate this process, as determined through a kinetic comparison of the deprotection and subsequent hydrolysis reactions of N-protected β-aryl α-difluoromethyl pyrroles.

  7. Sustainable Pathways to Pyrroles through Iron-Catalyzed N-Heterocyclization from Unsaturated Diols and Primary Amines.

    Science.gov (United States)

    Yan, Tao; Barta, Katalin

    2016-09-01

    Pyrroles are prominent scaffolds in pharmaceutically active compounds and play an important role in medicinal chemistry. Therefore, the development of new, atom-economic, and sustainable catalytic strategies to obtain these moieties is highly desired. Direct catalytic pathways that utilize readily available alcohol substrates have been recently established; however, these approaches rely on the use of noble metals such as ruthenium or iridium. Here, we report on the direct synthesis of pyrroles using a catalyst based on the earth-abundant and inexpensive iron. The method uses 2-butyne-1,4-diol or 2-butene-1,4-diol that can be directly coupled with anilines, benzyl amines, and aliphatic amines to obtain a variety of N-substituted pyrroles in moderate-to-excellent isolated yields.

  8. Morphology and electrical properties of electrochemically synthesized pyrrole-formyl pyrrole copolymer

    Science.gov (United States)

    Gholami, Mehrdad; Nia, Pooria Moozarm; Alias, Yatimah

    2015-12-01

    A direct electrochemical copolymerization of pyrrole-formyl pyrrole (Py-co-FPy) was carried out by oxidative copolymerization of formyl pyrrole and pyrrole in LiClO4 aqueous solution through galvanostatic method. The (Py-co-FPy) copolymer was characterized using Fourier-transform infrared spectroscopy (FT-IR), field emission scanning electron microscope (FESEM), energy-filtering transmission electron microscope (EFTEM), thermal gravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The FESEM images showed that the synthesized copolymer had a hollow whelk-like helixes structure, which justifies the enhancement of charge transportation through the copolymer film. Cyclic voltammetry studies revealed that the electrocatalytic activity of synthesized copolymer has improved and the surface coverage in copolymer enhanced 1.6 times compared to polypyrrole alone. Besides, (Py-co-FPy) copolymer showed 2.5 times lower electrochemical charge transfer resistance (Rct) value in impedance spectroscopy. Therefore, this copolymer has a strong potential to be used in several applications such as sensor applications.

  9. Revisiting the relaxation dynamics of isolated pyrrole

    Energy Technology Data Exchange (ETDEWEB)

    Montero, Raúl; Ovejas, Virginia; Fernández-Fernández, Marta; Longarte, Asier, E-mail: asier.longarte@ehu.es [Departamento de Química Física, Universidad del País Vasco (UPV/EHU), Apart. 644, 48080 Bilbao (Spain); Peralta Conde, Álvaro [Centro de Láseres Pulsados (CLPU), Edificio M3, Parque Científico, 37185 Villamayor (Spain)

    2014-07-07

    Herein, the interpretation of the femtosecond-scale temporal evolution of the pyrrole ion signal, after excitation in the 267–217 nm interval, recently published by our group [R. Montero, A. Peralta Conde, V. Ovejas, M. Fernández-Fernández, F. Castaño, J. R. Vázquez de Aldana, and A. Longarte, J. Chem. Phys.137, 064317 (2012)] is re-visited. The observation of a shift in the pyrrole{sup +} transient respect to zero delay reference, initially attributed to ultrafast dynamics on the πσ{sup *} type state (3s a{sub 1} ← π 1a{sub 2}), is demonstrated to be caused by the existence of pump + probe populated states, along the ionization process. The influence of these resonances in pump-prone ionization experiments, when multi-photon probes are used, and the significance of a proper zero-time reference, is discussed. The possibility of preparing the πσ{sup *} state by direct excitation is investigated by collecting 1 + 1 photoelectron spectra, at excitation wavelengths ranging from 255 to 219 nm. No conclusive evidences of ionization through this state are found.

  10. Pyrrole-Pyridine and Pyrrole-Naphthyridine Hosts for Anion Recognition

    Directory of Open Access Journals (Sweden)

    M. Angeles García

    2015-05-01

    Full Text Available The association constants of the complexes formed by two hosts containing pyrrole, amide and azine (pyridine and 1,8-naphthyridine groups and six guests, all monoanions (Cl−, CH3CO2−, NO3−, H2PO4−, BF4−, PF6−, have been determined using NMR titrations. The X-ray crystal structure of the host N2,N5-bis(6-methylpyridin-2-yl-3,4-diphenyl-1H-pyrrole- 2,5-dicarboxamide (1 has been solved (P21/c monoclinic space group. B3LYP/6-31G(d,p and calculations were carried out in an attempt to rationalize the trends observed in the experimental association constants.

  11. On the fluorescence of pyrrole derivative oligomer

    Energy Technology Data Exchange (ETDEWEB)

    Guimaraes, Jeconias Rocha; Amazonas, Jarlesson Gama; Alberto Brito Silva Junior, Carlos [Pos-Graduacao em Fisica, Universidade Federal do Para, 66075-110 Belem, Para (Brazil); Melo, Celso P. de [Departamento de Fisica, Universidade Federal de Pernambuco, 50670-020 Recife, Pernambuco (Brazil); Laks, Bernardo [Instituto de Fisica, UNICAMP, 13083-970 Campinas, Sao Paulo (Brazil); Nero, Jordan del [Departamento de Fisica, Universidade Federal do Para, 66075-110 Belem, Para (Brazil)], E-mail: jordan@ufpa.br

    2008-08-01

    In this work we have investigated the ground state and others eletronic properties of the biosensor 3-methyl pyrrole-4-carboxilic acid (MPC) oligomers and related compounds. We considered the systems described by a DFT/B3LYP/6-31G* type Hamiltonian and explored the effects due to the presence of conformational defects. Furthermore the excited states have been determined by a post Hartree-Fock CI methodology. The results revealed the existence of different electronic patterns for the MPC if compared to the ones existing for the oligopyrrole derivative systems. The response of one of investigated polymers (MPC) was found to be critically dependent on the radicals linked to the studied oligomer chain structure so that the electronic structure analyses should be easily improved by choosing a proper set of preparation parameters to design conducting polymers with desirable properties.

  12. Hydroquinone–pyrrole dyads with varied linkers

    Directory of Open Access Journals (Sweden)

    Hao Huang

    2016-01-01

    Full Text Available A series of pyrroles functionalized in the 3-position with p-dimethoxybenzene via various linkers (CH2, CH2CH2, CH=CH, C≡C has been synthesized. Their electronic properties have been deduced from 1H NMR, 13C NMR, and UV–vis spectra to detect possible interactions between the two aromatic subunits. The extent of conjugation between the subunits is largely controlled by the nature of the linker, with the largest conjugation found with the trans-ethene linker and the weakest with the aliphatic linkers. DFT calculations revealed substantial changes in the HOMO–LUMO gap that correlated with the extent of conjugation found experimentally. The results of this work are expected to open up for use of the investigated compounds as components of redox-active materials in sustainable, organic electrical energy storage devices.

  13. STUDY OF ELECTROPOLIMERIZATION PROCESSES OF PYRROLE BY CYCLIC VOLTAMMETRIC TECHNIQUE

    Directory of Open Access Journals (Sweden)

    Adhitasari Suratman

    2010-06-01

    Full Text Available Electropolymerization processes and electrochemical properties of polypyrrole as electroactive polymer have been studied by cyclic voltammetric technique. Pyrrole was electropolymerized to form polypyrrole in water-based solvent containing sodium perchlorate as supporting electrolyte in several pH values. The pH of the solutions were varied by using Britton Robinson buffer. The results showed that oxidation potential limit of electropolymerization processes of pyrrole was 1220 mV vs Ag/AgCl reference electrode. It can be seen that cyclic voltammetric respon of polypyrrole membrane that was prepared by electropolymerization processes of pyrrole at the scanning rate of 100 mV/s was stable. While the processes of pyrrole electropolymerization carried out at the variation of pH showed that the best condition was at the pH range of 2 - 6.   Keywords: polypyrolle, electropolymer, voltammetric technique

  14. Polymerization of Pyrrole and Thiophene on Polyethylene Adipate Electrodes

    OpenAIRE

    Erturan, Seyfettin; TORAMAN, Burcu YALVAÇ and Sena

    1998-01-01

    Polymerizations of pyrrole and thiophene on a platinum foil coated by polyethylene adipate (PEA) were carried out in acetonitrile by electrochemical methods. Different compositions of semi-conducting composite films of PEA/Polypyrrole(PPy), PEA/Polythiophene(PT) were prepared by the electrochemical polymerization of pyrrole and thiophene on PEA electrode. The polymerization was possible only for a certain thickness of the polyethylene adipate(PEA) on the platinum. Conductivities of PEA/PPy, P...

  15. An Electrochemical Investigation into a Series of Tricyanovinylated Pyrrole Moieties

    NARCIS (Netherlands)

    McCormac, Timothy; Farrell, David; Browne, Wesley; Vos, Johannes G.

    2004-01-01

    The electrochemical behavior of three tri-cyanovinylated pyrrole species namely, 2-tricyanovinyl-pyrrole (C4H4N-C5N3), 2-tricyanovinyl-N-methylpyrrole (C5H6N-C5N3) and 2-tricyanovinyl-N-phenylpyrrole (C10H8N-C5N3), has been studied. All compounds were found to exhibit both an irreversible oxidation

  16. Simple two-step synthesis of 2,4-disubstituted pyrroles and 3,5-disubstituted pyrrole-2-carbonitriles from enones

    Directory of Open Access Journals (Sweden)

    Murat Kucukdisli

    2014-02-01

    Full Text Available The cyclocondensation of enones with aminoacetonitrile furnishes 3,4-dihydro-2H-pyrrole-2-carbonitriles which can be readily converted to 2,4-disubstituted pyrroles by microwave-induced dehydrocyanation. Alternatively, oxidation of the intermediates produces 3,5-disubstituted pyrrole-2-carbonitriles.

  17. The harmonic force field and vibrational spectra of pyrrole

    Science.gov (United States)

    Xie, Yaoming; Fan, Kangnian; Boggs, James E.

    The complete harmonic vibrational force field of pyrrole has been calculated by the ab initio gradient method at the Hartree-Fock level using the 4-21 basis set. The force field was then scaled with a set of six factors transferred from benzene, and the vibrational spectrum of pyrrole was calculated. This a priori prediction, made with no reference to observations on pyrrole, agreed with the known experimental fundamental frequencies with a mean deviation of 12 cm-1 for in-plane modes and 20 cm-1 for out-of-plane modes except for the NH wagging and NH stretch. A new set of ten scale factors was next obtained by direct fitting of the computed force field to the observed pyrrole spectrum, producing the best force field obtainable by combined use of the theoretical and experimental information. This force field reproduced the entire pyrrole spectrum with mean deviations of 4·2 cm-1 (in-plane) and 5·9 cm-1 (out-of-plane). The spectra of three deuterated forms of pyrrole were also computed. Infrared absorption intensities were calculated and proved very useful in examining assignments of the two ring torsional modes and the CH stretching modes.

  18. Copper-diamine-catalyzed N-arylation of pyrroles, pyrazoles, indazoles, imidazoles, and triazoles.

    Science.gov (United States)

    Antilla, Jon C; Baskin, Jeremy M; Barder, Timothy E; Buchwald, Stephen L

    2004-08-20

    This paper details the copper-catalyzed N-arylation of pi-excessive nitrogen heterocycles. The coupling of either aryl iodides or aryl bromides with common nitrogen heterocycles (pyrroles, pyrazoles, indazoles, imidazoles, and triazoles) was successfully performed in good yield with catalysts derived from diamine ligands and CuI. General conditions were found that tolerate functional groups such as aldehydes, ketones, alcohols, primary amines, and nitriles on the aryl halide or heterocycle. Hindered aryl halides or heterocycles were also found to be suitable substrates using the conditions reported herein. Copyright 2004 American Chemical Society

  19. Synthesis, autoxidation and photooxidation of hindered pyrrole derivatives. Hindered pyrrolic nitroxide radicals; Synthese, autoxydation et photoxidation de pyrroles encombres radicaux nitroxydes pyrroliques encombres

    Energy Technology Data Exchange (ETDEWEB)

    Ramasseul, R. [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1969-07-01

    2,5-di-t-butyl and 2,3,5-tri-t-butyl pyrrole are prepared from pinacoline and their structure is confirmed by comparison with 2,5-di-t-butyl furan and thiophene (I.R., U.V. and N.M.R. {sup 13}C satellites observation giving J{sub 13{sub C-H}} and J{sub H{sub 3}-H{sub 4}}). The sensitized photooxidation of these hindered pyrroles gives corresponding hydroperoxides which most likely structure is determined using physical and chemical methods. Oxidation of 2,5-di-t-butyl and 2,3,5-tri-t-butyl pyrrole by hydrogen peroxide in presence of inorganic per-acid of by p-nitro-perbenzoic acid does not give the pyrrolic nitroxides in contrast with secondary amines. Some N-hydroxypyrroles are then prepared from pinacoline and ethyl pivaloyl-acetate. Their oxidation by lead dioxide gives the corresponding pyrrolic nitroxides. 2,5-di-t-butyl 3,4-di-ethoxycarbonyl pyrryl 1-oxy is isolated and studied spectroscopically (visible and U.V., E.P.R.). In marked contrast with ordinary nitroxides it does not show solvent effect. It can be compared with 2,4-di-t-butyl cyclopentadienone, a carbon analog. For both, the long wave length transition does not show the usual n - {pi}* behaviour; that is confirmed by E.P.R. Using Huckel method for pyrrolic nitroxide skeleton, it is possible to have a good interpretation of experimental data. (author) [French] Les di-t-butyl 2,5 et tri-t-butyl-2,3,5 pyrrole sont synthetises a partir de la pinacoline et leur structure confirmee par comparaison avec les di-t-butyl-2,5 furanne et thiophene (I.R., U.V. et R.M.N.: observation des satellites {sup 13}C conduisant a la mesure des J{sub 13{sub C-H}} et J{sub H{sub 3}{sub -H{sub 4}}). La photoxydation sensibilisee de ces pyrroles encombres conduit aux hydroperoxydes correspondants dont la structure la plus probable est determinee par les methodes physicochimiques. L'oxydation des di-t-butyl-2,5 et tri-t-butyl-2,3,5 pyrrole par l'eau oxygenee en presence de peracide mineral ou par l'acide p

  20. Electrogenerated poly(pyrrole-lactosyl and poly(pyrrole-3’-sialyllactosyl interfaces: towards the impedimetric detection of lectins

    Directory of Open Access Journals (Sweden)

    Chantal eGondran

    2013-07-01

    Full Text Available This paper reports on the impedimetric transduction of binding reaction between polymerized saccharides and target lectins. The controlled potential electro-oxidation of pyrrole-lactosyl and pyrrole-3’-sialyllactosyl at 0.95 V vs Ag/AgCl, provides thin and reproducible poly(pyrrole-saccharide films. The affinity binding of two lectins: Arachis hypogaea, (PNA and Maackia amurensis (MAA onto poly(pyrrole-lactosyl and poly(pyrrole-3’-sialyllactosyl electrodes, was demonstrated by cyclic voltammetry in presence of ruthenium hexamine and hydroquinone. In addition, rotating disk experiments were carried out to determine the permeability of both polypyrrole films and its evolution after incubating with lectin target. Finally, the possibility of using the poly(pyrrole-lactosyl or poly(pyrrole-3’-siallyllactosyl films for the impedimetric transduction of the lectin binding reaction, was investigated with hydroquinone (2×10-3 mol L-1 as a redox probe in phosphate buffer. The resuting impedance spectra were interpreted and modeled as an equivalent circuit indicating that charge transfer resistance (Rct and relaxation frequency (f° parameters are sensitive to the lectin binding. Rct increases from 77 to 97 Ω cm2 for PNA binding and from 93 to 131 Ω cm2 for MAA binding. In parallel, f° decreases from 276 to 222 Hz for PNA binding and from 223 to 131 Hz for MAA binding. This evolution of both parameters reflects the steric hindrances generated by the immobilised lectins towards the permeation of the redox probe.

  1. Polycondensation of pyrrole and benzaldehyde catalyzed by Maghnite–H+

    Directory of Open Access Journals (Sweden)

    2007-07-01

    Full Text Available Rapid synthesis of poly[(pyrrole-2,5-diyl-co-(benzylidene] was achieved under microwave irradiation via the condensation of pyrrole and benzaldehyde in 1,2-dichloroethane using acid exchanged montmorillonite clay called Maghnite–H+ (Mag–H+ as an efficient catalyst. The effect of the amount of catalyst and of time on the polymerization yield and on the viscosity of the polymers was studied. Compared with conventional static interfacial polymerization, the microwave-radiation polymerization reaction proceeded rapidly and was completed within 35 s. The conjugated polymer was characterized by means of 1H-NMR, X-ray diffraction, FT-IR spectroscopy and AFM. The X-ray data showed the presence of a backbone form of the [(pyrrole-2,5-diyl-co-(benzylidene] formed.

  2. 3-Phenyl-1-(pyrrol-2-ylprop-2-en-1-one

    Directory of Open Access Journals (Sweden)

    Zhen-Qi Gong

    2008-01-01

    Full Text Available The title molecule, C13H11NO, is almost flat, the angle between the pyrrole and the phenyl rings being 10.9 (1°. The atoms of the central C3O unit are coplanar, with a mean deviation from the plane of 0.001 (1 Å. The angles between this plane and the pyrrole and phenyl rings are 3.3 (1 and 8.0 (1°, respectively. The molecules form centrosymmetric dimers through a pair of N—H...O hydrogen bonds with an R22(10 motif.

  3. A colorimetric tetrathiafulvalene-calix 4 pyrrole anion sensor

    DEFF Research Database (Denmark)

    Nielsen, K. A.

    2012-01-01

    The interaction and colorimetric sensing properties of a tetrathiafulvalene substituted calix[4]pyrrole sensor with anions were investigated using H-1 NMR and absorption spectroscopic techniques. Visual color changes were observed upon addition of different anions (Cl-, Br-, CN-, and AcO-) to a s......The interaction and colorimetric sensing properties of a tetrathiafulvalene substituted calix[4]pyrrole sensor with anions were investigated using H-1 NMR and absorption spectroscopic techniques. Visual color changes were observed upon addition of different anions (Cl-, Br-, CN-, and Ac......O-) to a solution of the sensor. (C) 2012 Elsevier Ltd. All rights reserved....

  4. Versatile functionalization of nanoelectrodes by oligonucleotides via pyrrole electrochemistry.

    Science.gov (United States)

    Descamps, Emeline; Nguyen, Khoa; Bouchain-Gautier, Christelle; Filoramo, Arianna; Goux-Capes, Laurence; Goffman, Marcello; Bourgoin, Jean-Philippe; Mailley, Pascal; Livache, Thierry

    2010-11-15

    Surface modification at the nanometer scale is a challenge for the future of molecular electronics. In particular, the precise anchoring and electrical addressing of biological scaffolds such as complex DNA nanonetworks is of importance for generating bio-directed assemblies of nano-objects for nanocircuit purposes. Herein, we consider the individual modification of nanoelectrodes with different oligonucleotide sequences by an electrochemically driven co-polymerization process of pyrrole and modified oligonucleotide sequences bearing pyrrole monomers. We demonstrate that this one-step technique presents the advantages of simplicity, localization of surface modification, mechanical, biological and chemical stability of the coatings, and high lateral resolution.

  5. Elmore Delay Estimation of Two Adjacent Coupling Interconnects%两相邻耦合互连的Elmore延时估计

    Institute of Scientific and Technical Information of China (English)

    董刚; 杨银堂; 李跃进

    2006-01-01

    An approach for analyzing coupling RC interconnect delay based on "effective capacitance" is presen ted. We compare this new method to the traditional method, which uses Miller capacitance. The results show that the new method not only improves the accuracy but also reflects the delay dependence on rise time. The method has the same complexity as the Elmore delay model and can be used in performance-driven routing optimization.%基于"有效电容"的概念提出了一种分析两相邻耦合RC互连延时的方法.与采用Miller电容的传统方法比较,该方法不但提高了计算精度而且反映出了延时随信号上升时间的变化规律.该方法与Elmore延时法具有相同的计算复杂度,可广泛用于考虑耦合电容的面向性能的布线优化.

  6. An ab-initio study of pyrrole and imidazole arylamides

    Directory of Open Access Journals (Sweden)

    Abramyan Ara M.

    2013-01-01

    Full Text Available Arylamide foldamers have been shown to have a number of biological and medicinal applications. For example, a class of pyrrole-imidazole polyamide foldamers is capable of binding specific DNA sequences and preventing development of various gene disorders, most importantly cancer. Molecular dynamics (MD simulations can provide crucial details in understanding the atomic level events related to foldamer/DNA binding. An important first step in the accurate simulation of these foldamer/DNA systems is the reparametrization of force field parameters for torsion around the aryl-amide bonds. Here we highlight our Density Functional Theory (DFT potential energy profiles and derived force field parameters for four aryl-amide bond types for the pyrrole and imidazole building blocks extensively used in foldamer design for the DNA-binding polyamides. These results contribute to developing of computational tools for an appropriate molecular modeling of pyrrole-imidazole polyamide/DNA binding, and provide an insight into the chemical factors that influence the flexibility of the pyrrole-imidazole polyamides, and their binding to DNA.

  7. Adjacent segment disease.

    Science.gov (United States)

    Virk, Sohrab S; Niedermeier, Steven; Yu, Elizabeth; Khan, Safdar N

    2014-08-01

    EDUCATIONAL OBJECTIVES As a result of reading this article, physicians should be able to: 1. Understand the forces that predispose adjacent cervical segments to degeneration. 2. Understand the challenges of radiographic evaluation in the diagnosis of cervical and lumbar adjacent segment disease. 3. Describe the changes in biomechanical forces applied to adjacent segments of lumbar vertebrae with fusion. 4. Know the risk factors for adjacent segment disease in spinal fusion. Adjacent segment disease (ASD) is a broad term encompassing many complications of spinal fusion, including listhesis, instability, herniated nucleus pulposus, stenosis, hypertrophic facet arthritis, scoliosis, and vertebral compression fracture. The area of the cervical spine where most fusions occur (C3-C7) is adjacent to a highly mobile upper cervical region, and this contributes to the biomechanical stress put on the adjacent cervical segments postfusion. Studies have shown that after fusion surgery, there is increased load on adjacent segments. Definitive treatment of ASD is a topic of continuing research, but in general, treatment choices are dictated by patient age and degree of debilitation. Investigators have also studied the risk factors associated with spinal fusion that may predispose certain patients to ASD postfusion, and these data are invaluable for properly counseling patients considering spinal fusion surgery. Biomechanical studies have confirmed the added stress on adjacent segments in the cervical and lumbar spine. The diagnosis of cervical ASD is complicated given the imprecise correlation of radiographic and clinical findings. Although radiological and clinical diagnoses do not always correlate, radiographs and clinical examination dictate how a patient with prolonged pain is treated. Options for both cervical and lumbar spine ASD include fusion and/or decompression. Current studies are encouraging regarding the adoption of arthroplasty in spinal surgery, but more long

  8. Deproto-metallation of N-arylated pyrroles and indoles using a mixed lithium–zinc base and regioselectivity-computed CH acidity relationship

    Directory of Open Access Journals (Sweden)

    Mohamed Yacine Ameur Messaoud

    2015-08-01

    Full Text Available The synthesis of N-arylated pyrroles and indoles is documented, as well as their functionalization by deprotonative metallation using the base in situ prepared from LiTMP and ZnCl2·TMEDA (1/3 equiv. With N-phenylpyrrole and -indole, the reactions were carried out in hexane containing TMEDA which regioselectively afforded the 2-iodo derivatives after subsequent iodolysis. With pyrroles and indoles bearing N-substituents such as 2-thienyl, 3-pyridyl, 4-methoxyphenyl and 4-bromophenyl, the reactions all took place on the substituent, at the position either adjacent to the heteroatom (S, N or ortho to the heteroatom-containing substituent (OMe, Br. The CH acidities of the substrates were determined in THF solution using the DFT B3LYP method in order to rationalize the experimental results.

  9. Direct detection of pyridine formation by the reaction of CH (CD) with pyrrole: a ring expansion reaction

    Energy Technology Data Exchange (ETDEWEB)

    Soorkia, Satchin; Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M.; Trevitt, Adam J.; Wilson, Kevin R.; Leone, Stephen R.

    2010-03-16

    The reaction of the ground state methylidyne radical CH (X2Pi) with pyrrole (C4H5N) has been studied in a slow flow tube reactor using Multiplexed Photoionization Mass Spectrometry coupled to quasi-continuous tunable VUV synchrotron radiation at room temperature (295 K) and 90 oC (363 K), at 4 Torr (533 Pa). Laser photolysis of bromoform (CHBr3) at 248 nm (KrF excimer laser) is used to produce CH radicals that are free to react with pyrrole molecules in the gaseous mixture. A signal at m/z = 79 (C5H5N) is identified as the product of the reaction and resolved from 79Br atoms, and the result is consistent with CH addition to pyrrole followed by Helimination. The Photoionization Efficiency curve unambiguously identifies m/z = 79 as pyridine. With deuterated methylidyne radicals (CD), the product mass peak is shifted by +1 mass unit, consistent with the formation of C5H4DN and identified as deuterated pyridine (dpyridine). Within detection limits, there is no evidence that the addition intermediate complex undergoes hydrogen scrambling. The results are consistent with a reaction mechanism that proceeds via the direct CH (CD) cycloaddition or insertion into the five-member pyrrole ring, giving rise to ring expansion, followed by H atom elimination from the nitrogen atom in the intermediate to form the resonance stabilized pyridine (d-pyridine) molecule. Implications to interstellar chemistry and planetary atmospheres, in particular Titan, as well as in gas-phase combustion processes, are discussed.

  10. Electrochemical synthesis and surface characterization of (pyrrole+2-methylfuran) copolymer

    Science.gov (United States)

    Djaouane, Linda; Nessark, Belkacem; Sibous, Lakhdar

    2017-02-01

    Electrochemical copolymerization of pyrrole (Py) and 2-methylfuran (2 MF) was performed on platinum and ITO substrates in acetonitrile/lithium perchlorate solution, using cyclic voltammetry method. The electrochemical behavior of the modified electrode surface by polypyrrole, poly(2-methylfuran) homopolymers and (pyrrole+2-methylfuran) copolymer was characterized by cyclic voltammetry, electrochemical impedance spectroscopy (EIS), UV-visible spectroscopy, atomic force microscopy (AFM) and scanning electron microscopy (SEM). The cyclic voltammetry shows anodic and cathodic peaks which are characteristic of the oxidation and the reduction of the formed films. The electrochemical impedance spectroscopy confirmed the results obtained by cyclic voltammetry. AFM and SEM analyses proved as well that the morphology and the electrochemical properties of the polypyrrole film are modified in the presence of 2-methylfuran.

  11. Multiphoton ionization of pyrrole-water mixed clusters

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Multiphoton ionization of the hydrogen-bonded pyrrole-water clusters ( C4H5 N)n H2O)m is studied with a reflectron—time of flight mass spectrometer at 355 nm. With increasing partial concentration of pyrrole in a gas mixture source, a series of poly-pyrrole-water binary-mixed cluster ions can be observed, including unprotonated cluster ions [(C4H5N)x (H2O)y]* , protonated cluster ions [(C4H5N)x (H2O)yH]* and dehydrogenated cluster ions [ ( C4 H4 N) ( C4 H5 N) x ( H2O) y ] + . Ab initio calculations of their structures, bond strengths, charge distributions and re action energies are carried out. Stable structures of these clusters are obtained from the calculations. A probable forma tion mechanism of the cluster ions [(C4H5N)x(H2O)y] + , [(C4H5N)x (H2O)y]H+ and [(C4H4N) (C4H5N)x (H2O)y]-is supposed to be the ionization of clusters followed by dissociation.

  12. Electropolymerization of pyrrole on silanized polycrystalline titanium substrates

    Energy Technology Data Exchange (ETDEWEB)

    Mekhalif, Z. [Laboratory of Chemistry and Electrochemistry of Surfaces, University of Namur (FUNDP), Rue de Bruxelles, 61, B-5000 Namur (Belgium)], E-mail: zineb.mekhalif@fundp.ac.be; Cossement, D.; Hevesi, L.; Delhalle, J. [Laboratory of Chemistry and Electrochemistry of Surfaces, University of Namur (FUNDP), Rue de Bruxelles, 61, B-5000 Namur (Belgium)

    2008-04-30

    In this work is reported the silanization of titanium substrates and subsequent polymerization of pyrrole on the resulting substrates. First, titanium substrates were modified by n-hexyltrichlorosilane (HTCS) and 6-(1'-pyrrolyl)-n-hexyltrichlorosilane (PyHTCS). The corresponding self-assembled monolayers were characterized by X-ray photoelectron spectroscopy and contact angle measurements. They were found to be densely packed. Second, pyrrole was electrochemically polymerized on silanized titanium substrates. Chronoamperometry was used to study the growth of polypyrrole films. The polymer films were characterized by qualitative peel tests, cyclic voltametry and scanning electron spectroscopy. Polypyrrole grown from PyHTCS was found to adherent as compared to HTCS modified and bare substrates. Cyclic voltametry indicated that polymer films formed from PyHTCS have an oxidation peak potential located at higher values than HTCS-modified and bare substrates. Moreover, the films grown on the three types of substrates were found to be equally uniform. Finally, we improved the electrochemical properties of the polypyrrole films using a two-step process, electroreticulation of the PyHTCS monolayers followed by a pyrrole polymerization.

  13. Novel and efficient supramolecular synthesis of pyrroles in the presence of β-cyclodextrin in water

    Institute of Scientific and Technical Information of China (English)

    K. Ramesh; K. Karnakar; G. Satish; Y.V.D. Nageswar

    2012-01-01

    A simple and efficient synthesis of highly substituted pyrroles was achieved in water medium via multi-component strategy,using amine,DMAD/DEAD as well as phenacyl bromide catalyzed by β-CD.Utilizing this protocol various pyrrole derivatives were synthesized in good to excellent yields.

  14. Microfabrication of proangiogenic cell-laden alginate-g-pyrrole hydrogels.

    Science.gov (United States)

    DeVolder, Ross J; Zill, Andrew T; Jeong, Jae H; Kong, Hyunjoon

    2012-11-01

    Cells have been extensively studied for their uses in various therapies because of their capacities to produce therapeutic proteins and recreate new tissues. It has often been suggested that the efficacy of cell therapies can greatly be improved through the ability to localize and regulate cellular activities at a transplantation site; however, the technologies for this control are lacking. Therefore, this study reports a cell-Laden hydrogel patch engineered to support the proliferation and angiogenic growth factor expression of cells adhered to their surfaces, and to further promote neovascularization. Hydrogels consisting of alginate chemically linked with pyrrole units, termed alginate-g-pyrrole, were prepared through an oxidative cross-linking reaction between pyrrole units. Fibroblasts adhered to the alginate-g-pyrrole hydrogels, and exhibited increased proliferation and overall vascular endothelial growth factor (VEGF) expression, compared to those on pyrrole-free hydrogels. Furthermore, the alginate-g-pyrrole hydrogel surfaces were modified to present microposts, subsequently increasing the amount of pyrrole units on their surfaces. Cells adhered to the microfabricated gel surfaces exhibited increased proliferation and overall VEGF expression proportional to the density of the microposts. The resulting micropatterned alginate-g-pyrrole hydrogels exhibited increases in the size and density of mature blood vessels when implanted on chick chorioallantoic membranes (CAMs). The hydrogel system developed in this study will be broadly useful for improving the efficacy of a wide array of cell-based wound healing and tissue regenerative therapies.

  15. Interesting reactivity of diketones with pyrrole under acidic condition

    Indian Academy of Sciences (India)

    Sanjeev Pran Mahanta; Pradeepta Kumar Panda

    2011-09-01

    The acid catalysed condensation of diketones with pyrrole did not result in the formation of expected divergent bisdipyrromethane always; instead the product depends on the chain length of the diketones, in particular the distance between the two carbonyl functional groups.When the two carbonyl groups are linked via one or two methylene groups, unusual ring annulation occurs resulting in the formation of various bridged bipyrroles. However, on further increase in the length of the spacer, between the two carbonyl groups, synthesis of the expected bisdipyrromethanes could be achieved.

  16. Pyrrolic Amide: A New Hydrogen Bond Building Block for Self-assembly

    Institute of Scientific and Technical Information of China (English)

    YIN Zhen-Ming; LI Jian-Feng; HE Jia-Qi; ZHU Xiao-Qing; CHENG Jin-Pei

    2003-01-01

    @@ Molecular self-assembly has emerged as a powerful technology for the synthesis of nanostructured materials. In design of various molecular assemblies, hydrogen bonding is a preferably selected intra- or inter-molecular weak interaction in recent research by virtue of the directionality and specificity. The research for novel hydrogen bond building blocks that self-assembly into well defined structures is great important not only for gaining an understanding of the concepts of self-assembly but also for the design of new molecular materials. Pyrrolic amide moiety has one hydrogen bond acceptor (C =O) and two hydrogen bond donors (pyrrole NH and amide NH). By deliberately design, pyrrolic amide compounds would be new kinds hydrogen bond building blocks. So, pyrrolic amide compounds 1 ~ 6, which bear one, two or three pyrrolic amide moieties respectively, were designed and synthesized.

  17. 2-Pyrrole Carboxylic Acid Nitro-Phenylamide: New Colorimetric Sensor for Anion

    Institute of Scientific and Technical Information of China (English)

    YIN Zhen-Ming; YANG Wen-Zhi; HE Jia-Qi; ZHU Xiao-Qing; CHENG Jin-Pei

    2003-01-01

    @@ Due to the role played by anions in the field of biology and environmental chemistry, the development of selec tive and sensitive chemosensor for anion sensing is a topic of current attention. Colorimetric anion sensor, which does not require the use of a potentiostate or spectrometer to detect redox or optical perturbation, can give immediate qualitative anion sensing information by visual detection and therefore has advantages over other molecular sensors.According the anion binding ability of some pyrrolic amides reported by Schmuck and Gale, we linked the color reporter group of nitroanile to pyrrole moiety and synthesized two 2-pyrrole carboxylic acid nitro-phenylamides (1 and 2).

  18. A Submarine Journey: The Pyrrole-Imidazole Alkaloids

    Directory of Open Access Journals (Sweden)

    Alessandra Scolaro

    2009-11-01

    Full Text Available In his most celebrated tale “The Picture of Dorian Gray”, Oscar Wilde stated that “those who go beneath the surface do so at their peril”. This sentence could be a prophetical warning for the practitioner who voluntarily challenges himself with trying to synthesize marine sponge-deriving pyrrole-imidazole alkaloids. This now nearly triple-digit membered community has been growing exponentially in the last 20 years, both in terms of new representatives and topological complexity − from simple, achiral oroidin to the breathtaking 12-ring stylissadines A and B, each possessing 16 stereocenters. While the biosynthesis and the role in the sponge economy of most of these alkaloids still lies in the realm of speculations, significant biological activities for some of them have clearly emerged. This review will account for the progress in achieving the total synthesis of the more biologically enticing members of this class of natural products.

  19. A submarine journey: the pyrrole-imidazole alkaloids.

    Science.gov (United States)

    Forte, Barbara; Malgesini, Beatrice; Piutti, Claudia; Quartieri, Francesca; Scolaro, Alessandra; Papeo, Gianluca

    2009-11-27

    In his most celebrated tale "The Picture of Dorian Gray", Oscar Wilde stated that "those who go beneath the surface do so at their peril". This sentence could be a prophetical warning for the practitioner who voluntarily challenges himself with trying to synthesize marine sponge-deriving pyrrole-imidazole alkaloids. This now nearly triple-digit membered community has been growing exponentially in the last 20 years, both in terms of new representatives and topological complexity--from simple, achiral oroidin to the breathtaking 12-ring stylissadines A and B, each possessing 16 stereocenters. While the biosynthesis and the role in the sponge economy of most of these alkaloids still lies in the realm of speculations, significant biological activities for some of them have clearly emerged. This review will account for the progress in achieving the total synthesis of the more biologically enticing members of this class of natural products.

  20. A Submarine Journey: The Pyrrole-Imidazole Alkaloids †

    Science.gov (United States)

    Forte, Barbara; Malgesini, Beatrice; Piutti, Claudia; Quartieri, Francesca; Scolaro, Alessandra; Papeo, Gianluca

    2009-01-01

    In his most celebrated tale “The Picture of Dorian Gray”, Oscar Wilde stated that “those who go beneath the surface do so at their peril”. This sentence could be a prophetical warning for the practitioner who voluntarily challenges himself with trying to synthesize marine sponge-deriving pyrrole-imidazole alkaloids. This now nearly triple-digit membered community has been growing exponentially in the last 20 years, both in terms of new representatives and topological complexity – from simple, achiral oroidin to the breathtaking 12-ring stylissadines A and B, each possessing 16 stereocenters. While the biosynthesis and the role in the sponge economy of most of these alkaloids still lies in the realm of speculations, significant biological activities for some of them have clearly emerged. This review will account for the progress in achieving the total synthesis of the more biologically enticing members of this class of natural products. PMID:20098608

  1. (4-Butoxyphenyl(1H-pyrrol-2-ylmethanone

    Directory of Open Access Journals (Sweden)

    Rajni Kant

    2012-05-01

    Full Text Available The asymmetric unit of the title compound, C15H17NO2, contains two independent molecules in which the dihedral angles between the pyrrole and benzene rings are 42.43 (9 and 45.70 (9°. In both molecules, the butoxy chains are disordered over two sets of sites, with occupancy ratios of 0.701 (7:0.299 (7 and 0.869 (4:0.131 (4. Each molecule forms a dimer with an inversion-related molecule, through a pair of N—H...O hydrogen bonds. Weak C—H...O interactions link these dimers in the crystal structure.

  2. Experimental and theoretical study of 4-formyl pyrrole derived aroylhydrazones

    Science.gov (United States)

    Rawat, Poonam; Singh, R. N.

    2015-03-01

    Two new 4-formyl pyrrole derived aroylhydrazones (3a, b) from ethyl 4-formyl-3,5-dimetyl-1H-pyrrole-2-carboxylate and aroylhydrazides (3,5-dinitrobenzohydrazide/2-hydrazinocarbonyl-N-phenyl-acetamide) have been synthesized and characterized by various spectroscopic techniques 1H NMR, Mass, UV-Visible and FT-IR. The calculated thermodynamic parameters show that the formation of 3a as spontaneous, whereas 3b as non-spontaneous. TD-DFT has been used to calculate the absorption wavelengths, oscillator strength (f) and the nature of electronic excitations. Natural bond orbital (NBO) analysis has been carried out to explore the various conjugative and hyperconjugative interactions and their second order stabilization energy (E(2)) within monomer and its dimer. The dimer formation of 3a, 3b due to result of intermolecular hydrogen bonding N1sbnd H30⋯O84, N1sbnd H28⋯O60 is obvious in 1H NMR, NBO and FT-IR as down field chemical shifts, n(O84) → σ∗(N1sbnd H30), n(O60) → σ∗(N1sbnd H28) interactions, vibrational red shifts, respectively. To determine the strength and nature of hydrogen bonding, topological parameters at bond critical points (BCP) have been analyzed by 'Quantum theory of Atoms in molecules' (QTAIM) in detail. The global electrophilicity index (ω) has been calculated to determine the relative electrophilic strength of molecules. The local reactivity descriptors analyses such as Fukui functions (fk+, fk-), local softnesses (sk+, sk-) and electrophilicity indices (ωk+, ωk-) have been performed to determine the reactive sites within molecules. The first hyperpolarizabilities (β0) of 3a, b have been computed to evaluate the non-linear optical (NLO) response of the investigated molecules.

  3. One-Pot Conversion of Carbohydrates into Pyrrole-2-carbaldehydes as Sustainable Platform Chemicals.

    Science.gov (United States)

    Adhikary, Nirmal Das; Kwon, Sunjeong; Chung, Wook-Jin; Koo, Sangho

    2015-08-07

    A practical conversion method of carbohydrates into N-substituted 5-(hydroxymethyl)pyrrole-2-carbaldehydes (pyrralines) was developed by the reaction with primary amines and oxalic acid in DMSO at 90 °C. Further cyclization of the highly functionalized pyrralines afforded the pyrrole-fused poly-heterocyclic compounds as potential intermediates for drugs, food flavors, and functional materials. The mild Maillard variant of carbohydrates and amino esters in heated DMSO with oxalic acid expeditiously produced the pyrrole-2-carbaldehyde skeleton, which can be concisely transformed into the pyrrole alkaloid natural products, 2-benzyl- and 2-methylpyrrolo[1,4]oxazin-3-ones 8 and 9, lobechine 10, and (-)-hanishin 11 in 23-32% overall yields from each carbohydrate.

  4. Poly [(pyrrole-2, 5-diyl) co(4-Nitro benzylidene)]: A new synthetic approach and electronic properties

    Science.gov (United States)

    Gherras, H.; Hachemaoui, A.; Yahiaoui, A.; Belbachir, M.; Belfedal, A.

    2012-02-01

    A new poly (heteroarylene methylene) containing one to four α-pyrrole rings alternating with an sp3-carbon atom in the main chain were synthesized and characterized. The synthesized poly [(pyrrole-2, 5-diyl)-co-(4-nitrobenzylidene)] was found to be highly dehydrogenated, thus resulting in black materials with conjugated segments larger than a single pyrrole ring. The conjugated polymers containing alternating aromatic and quinoid heteroarylene moieties in the main chain were prepared by polycondensation of 4-nitrobenzaldehyde and pyrrole catalysed by Maghnite-H+. The new polymer is useful precursors to small-bandgap polymers based on poly (heteroarylene methines) and is also useful model system for the investigation of the effects of π-conjugation length on the electronic and optical properties of conjugated polymers.

  5. Auto-oligomerization and hydration of pyrrole revealed by x-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Advanced Light Source; Schwartz, Craig P.; Uejio, Janel S.; Duffin, Andrew M.; England, Alice H.; Prendergast, David; Saykally, Richard J

    2009-05-29

    Near edge x-ray absorption fine structure (NEXAFS) spectra have been measured at the carbon and nitrogen K-edges of the prototypical aromatic molecule, pyrrole, both in the gas phase and when solvated in water, and compared with spectra simulated using a combination of classical molecular dynamics and first principles density functional theory in the excited state core hole approximation. The excellent agreement enabled detailed assignments. Pyrrole is highly reactive, particularly in water, and reaction products formed by the auto-oligomerization of pyrrole are identified. The solvated spectra have been measured at two different temperatures, indicating that the final states remain largely unaffected by both hydration and temperature. This is somewhat unexpected, since the nitrogen in pyrrole can donate a hydrogen bond to water.

  6. Biosynthesis, asymmetric synthesis, and pharmacology, including cellular targets, of the pyrrole-2-aminoimidazole marine alkaloids

    Digital Repository Service at National Institute of Oceanography (India)

    Al-Mourabit, A.; Zancanella, M.A.; Tilvi, S.; Romo, D.

    The pyrrole-2-aminoimidazole (P-2-AI) alkaloids are a growing family of marine alkaloids, now numbering well over 150 members, with high topographical and biological information content. Their intriguing structural complexity, rich and compact...

  7. Synthesis and biological activity of pyrrole analogues of combretastatin A-4.

    Science.gov (United States)

    Jung, Eun-Kyung; Leung, Euphemia; Barker, David

    2016-07-01

    A series of pyrrole analogues of combretastatin (CA-4) were synthesized and tested for their anti-proliferative activity. The highly diastereoselective acyl-Claisen rearrangement was used to provide 2,3-syn disubstituted morpholine amides which were used as precursors for the various analogues. This synthesis allows for the preparation of 1,2- and 2,3-diaryl-1H-pyrroles which are both geometrically similar to CA-4. These pyrrolic analogues were tested for their anti-proliferative activity against two human cell lines, K562 and MDA-MB-231 with 2,3-diaryl-1H-pyrrole 35 exhibiting the most potent activity with IC50 value of 0.07μM against MDA-MB-231 cell line.

  8. Synthesis of highly functionalized pyrroles from primary amines and activated acetylenes in water

    Institute of Scientific and Technical Information of China (English)

    S.Zahra Sayyed-Alangi; Zinatossadat Hossaini; Faramarz Rostami-Charati

    2012-01-01

    Stable derivatives of pyrroles were prepared using multicomponent reactions of dialkyl acetylenedicarboxylate,primary amine and propiolate in the presence of N-methylimidazole in water at room temperature in good yields.

  9. Pyrrole as a promising electrolyte additive to trap polysulfides for lithium-sulfur batteries

    Science.gov (United States)

    Yang, Wu; Yang, Wang; Song, Ailing; Gao, Lijun; Sun, Gang; Shao, Guangjie

    2017-04-01

    Lithium-sulfur batteries are a promising energy storage devices beyond conventional lithium ion batteries. However, the ;shuttle effect; of soluble polysulfides is a major barrier between electrodes, resulting in rapid capacity fading. To address above issue, pyrrole has been investigated as an electrolyte additive to trap polysulfides. When pyrrole is added into electrolyte, a surface protective layer of polypyrrole can be formed on the sulfur cathode, which not only acts as a conductive agent to provide an effective electron conduction path but also acts as an absorbing agent and barrier layer suppressing the diffusion of polysulfide intermediates. The results demonstrate that an appropriate amount of pyrrole added into the electrolyte leads to excellent cycling stability and rate capability. Apparently, pyrrole is an effective additive for the entrapment of polysulfides of lithium-sulfur batteries.

  10. Synthesis of new pyrrole-containing biomolecules as building blocks for functionalized polypyrroles in nanobiotechnology

    Energy Technology Data Exchange (ETDEWEB)

    Karsten, S; Liebscher, J [Department of Chemistry, Humboldt-Universitaet zu Berlin, Brook-Taylor-Str. 2, 12489 Berlin (Germany); Nan, A; Turcu, R, E-mail: sebastian.karsten@chemie.hu-berlin.d, E-mail: liebscher@chemie.hu-berlin.d [National Instiute of Research and Development for Isotopic and Molecular Technologies, Donath 65-103, RO-400293 Cluj-Napoca (Romania)

    2009-08-01

    New pyrroles were synthesized wherein biomolecules such as {alpha}-amino acids, peptides or carbohydrates are attached to position 1 or 3 via suitable linkers. These conjugates were copolymerized with pyrrole by chemical polymerisation alone giving corresponding copolymers or in the presence of magnetic iron oxid nanoparticles resulting in functionalized core-shell-nanoparticles. Such products are interesting for biosensing, imaging or separation of biomaterials. They were characterized by several methods such as TEM, HRTEM, FTIR and measuring of magnetization.

  11. A convenient synthesis of pyrroles catalyzed by acidic resin under solvent-free condition

    Institute of Scientific and Technical Information of China (English)

    Shi

    2010-01-01

    A convenient and effective Paal-Knorr condensations of 2,5-hexanedione with most amines have been carried out at room temperature under solvent-free condition. Macroporous strongly acidic styrol resin (D001) as a novel, efficient, cost-effective, and reusable solid acid catalyst for the synthesis of pyrroles under the same conditions. The pyrroles were obtained in high yields in short reaction times.

  12. (E-2,4,6-Trimethyl-N-[(1H-pyrrol-2-ylmethylidene]aniline

    Directory of Open Access Journals (Sweden)

    Wolfgang Imhof

    2013-01-01

    Full Text Available The title compound, C14H16N2, is a pyrrole-2-carbaldimine ligand that shows an E conformation at the imine double bond. The dihedral angle between the rings is 78.3 (1°. In the crystal, pairs of molecules form centrosymmetric dimers [graph-set descriptor is presumably R22(10] via N—H...N hydrogen bonds between the pyrrole N—H group and the imine N atom of a neighbouring molecule.

  13. An Efficient and Short Route for the Synthesis of Reverse Pyrrole Ribonucleosides

    Directory of Open Access Journals (Sweden)

    Pereira Letícia O. R.

    2002-01-01

    Full Text Available The synthesis of reverse pyrrole ribonucleosides methyl 5-C-(4-acetyl-5-methyl-pyrrol-1-yl-2,3-O-isopropylidene-5-deoxy- beta-D-ribofuranoside (10, methyl 5-C-(4-ethoxycarbonyl-5-methyl-pyrrol-1-yl-2,3-O-isopropylidene-5-deoxy- beta-D-ribofuranoside (11, methyl 5-C-(4-acetyl-5-methyl-pyrrol-1-yl-5-deoxy-beta-D-ribofuranoside (12, methyl 5-C-(4-ethoxycarbonyl-5-methyl-pyrrol-1-yl-5-deoxy- beta-D-ribofuranoside (13, methyl 5-deoxy-5-C-(3'-formyl-4'-hydroxypropyl-pyrrol-1'-yl-2,3-O-isopropylidene- beta-D-ribofuranoside (16 and methyl 5-deoxy-5-C-(3'-formyl-pyrrol-1'-yl-2,3-O-isopropylidene- beta-D-ribofuranoside (18 are described starting from readily available methyl 5-amino-5-deoxy-2,3-O-isopropylidene-beta-D-ribofuranoside (9. The synthetic strategy for the construction of the heterocyclic ring was based on the nucleophilic attack of (9 to 4-acetyl-2-n-butoxy-5-methyl-4,5-dihydrofuran (4, 4-carbetoxy-2-n-butoxy-5-methyl-4,5-dihydrofuran (5, 4-formyl-2-n-butoxy-4,5-dihydrofuran (6 and 4-formyl-1-methyl dioxabyciclo[3.3.0]oct-3-en (8, in situ. The later compounds were obtained from reaction between 3-diazo-2,4-pentadione (1, ethyl 2-diazoacetoacetate (2 or diazomalonaldehyde (3 and enol ethers using dirhodium tetraacetate as a catalyst.

  14. Organic-inorganic interactions in the system of pyrrole-hematite-water at elevated temperatures and pressures

    Science.gov (United States)

    Ding, Kangle

    2015-11-01

    The distribution and abundance of pyrrolic compounds in sediments and crude oils are most likely influenced by inorganic sedimentary components. In this paper, thermal simulation experiments on the system pyrrole-hematite-water were carried out at elevated temperatures and pressures in order to investigate the effect of organic-inorganic interactions on the preservation of pyrrolic compounds. Compositions of the reaction products were analyzed with GC-MS and GC-FID methods. In the closed system pyrrole-hematite-water, the nitrogen-oxygen exchange obviously occurred at temperatures above 350ºC in accordance with the thermochemical calculation. Large amounts of furan and ammonia were generated after simulation experiments, indicating that the conversion of pyrrole into furan was the dominant reaction. Thermochemical exchange effect between organic nitrogen and inorganic oxygen was obviously facilitated by elevated temperatures and found to be catalyzed by hematite, but inhibited by the increasing volume of water. Thermodynamically water spontaneously reacts with pyrrole above 300ºC. The reaction of pyrrole-hematite-water is an exothermic process in which the reaction heat positively correlates with temperature. The heat released was estimated as 9.0 KJ/(mol) pyrrole - 15.0 KJ/(mol) pyrrole in typical oil reservoirs (100ºC-150ºC) and 15.0-23.0 KJ/(mol) pyrrole in typical gas reservoirs (150ºC-200ºC). The calculated activation energy of the nitrogen-oxygen atom exchange is about 129.59 kJ/mol. According to the experimental results, a small amount of water may effectively initiate the nitrogen-oxygen exchange. The study would improve our evaluating of the preservation and fate of pyrrolic compounds in deeply buried geologic settings and further understanding of thermochemical processes behind the degradation of petroleum.

  15. Protonation sites in gaseous pyrrole and imidazole: a neutralization-reionization and ab initio study.

    Science.gov (United States)

    Nguyen, V Q; Turecek, F

    1996-10-01

    Mild gas-phase acids C4H9+ and NH4+ protonate pyrrole at C-2 and C-3 but not at the nitrogen atom, as determined by deuterium labeling and neutralization-reionization mass spectrometry. Proton affinities in pyrrole are calculated by MP2/6-311G(2d,p) as 866, 845 and 786 kJ mol-1 for protonation at C-2, C-3 and N, respectively. Vertical neutralization of protonated pyrrole generates bound radicals that in part dissociate by loss of hydrogen atoms. Unimolecular loss of hydrogen atom from C-2- and C-3-protonated pyrrole cations is preceded by proton migration in the ring. Protonation of gaseous imidazole is predicted to occur exclusively at the N-3 imine nitrogen to yield a stable aromatic cation. Proton affinities in imidazole are calculated as 941, 804, 791, 791 and 724 for the N-3, C-4, C-2, C-5 and N-1 positions, respectively. Radicals derived from protonated imidazole are only weakly bound. Vertical neutralization of N-3-protonated imidazole is accompanied by large Franck-Condon effects which deposit on average 183 kJ mol-1 vibrational energy in the radicals formed. The radicals dissociate unimolecularly by loss of hydrogen atom, which involves both direct N-H bond cleavage and isomerization to the more stable C-2 H-isomer. Potential energy barriers to isomerizations and dissociations in protonated pyrrole and imidazole isomers and their radicals were investigated by ab initio calculations.

  16. Synthesis and Reactions of Furo[2,3-b]pyrroles

    Directory of Open Access Journals (Sweden)

    A. Lycka

    1997-04-01

    Full Text Available Methyl 6H-furo[2,3-b]pyrrole-5-carboxylate (2a was prepared by thermolysis of the corresponding methyl 2-azido-3-(3-furylpropenoate (1. 6-Methyl (2b and 6-benzyl (2c derivatives were obtained using phase-transfer catalysis conditions (PTC. The formylation of 2a-2c gave 2-formylated compounds (3a-3c. Compounds 4b, 4c were prepared by reactions of corresponding esters 2b, 2c with hydrazine in refluxing ethanol. By reaction of 3a-3c with hydroxylammonium chloride in acetic anhydride in the presence of pyridine, methyl 2-cyano-6-R1-furo[2,3-b]pyrrole-5-carboxylates (5a-5c were obtained. The reaction of these compounds with sodium azide and ammonium chloride in dimethylformamide led to methyl 2-(5'-tetrazolyl-6-R1-furo[2,3-b]pyrrole-5-carboxylates (6a-6c. A series of 5-methoxycarbonyl-6-R1-furo[2,3-b]pyrrole-2-carbaldehyde N,N-dimethylhydrazones (7a-7c was prepared from methyl 2-formyl-6-R1-furo[2,3-b]pyrrole-5-carboxylates (3a-3c and unsym-dimethylhydrazine. The correlation of the 13C and 15N chemical shifts with the data of the calculated (AM1 net atomic charges is discussed.

  17. Synthesis of star-shaped pyrrole and thiophene functionalized monomers and optoelectrochemical properties of corresponding copolymers

    Energy Technology Data Exchange (ETDEWEB)

    Ak, Metin [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey); Pamukkale University, Department of Chemistry, 20020 Denizli (Turkey); Toppare, Levent [Middle East Technical University, Department of Chemistry, 06531 Ankara (Turkey)], E-mail: toppare@metu.edu.tr

    2009-04-15

    Star-shaped thiophene and pyrrole functionalized monomers namely 2,4,6-tris(4-(1H-pyrrol-1-yl)phenoxy)-1,3,5-triazine (TriaPy) and 2,4,6-tris(4-(1H-pyrrol-1-yl)phenoxy)-1,3,5-triazine (TriaTh) were synthesized from 2,4,6-trichloro-1,3,5-triazine, thiophen-3-ylmethanol and 4-(1H-pyrrol-1-yl)phenol. Electrochemical copolymerization of monomers with thiophene and pyrrole was achieved in tetrabutylammonium tetrafluoroborate/acetonitrile (TBAFB/AN). Resulting copolymers were characterized by Fourier transform infrared (FTIR) spectrometer, cyclic voltammetry (CV) and conductivity measurements. Spectroelectrochemical analysis reflected that copolymer films have low {lambda}{sub max} for {pi}-{pi}* electronic transitions accompanied with a rather high band gap compared to polythiophene and polypyrrole. Switching abilities of copolymer films were evaluated by a kinetic study via measuring the transmittance (%T) at the maximum contrast.

  18. Electrophilic surface sites as precondition for the chemisorption of pyrrole on GaAs(001) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bruhn, Thomas [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr.36, D-10623 Berlin (Germany); Leibniz-Institut für Analytische Wissenschaften - ISAS - e.V., Albert-Einstein-Str.9, 12489 Berlin (Germany); Fimland, Bjørn-Ove [Department of Electronics and Telecommunications, Norwegian University of Science and Technology, NO-7491 Trondheim (Norway); Vogt, Patrick, E-mail: patrick.vogt@tu-berlin.de [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr.36, D-10623 Berlin (Germany)

    2015-03-14

    We report how the presence of electrophilic surface sites influences the adsorption mechanism of pyrrole on GaAs(001) surfaces. For this purpose, we have investigated the adsorption behavior of pyrrole on different GaAs(001) reconstructions with different stoichiometries and thus different surface chemistries. The interfaces were characterized by x-ray photoelectron spectroscopy, scanning tunneling microscopy, and by reflectance anisotropy spectroscopy in a spectral range between 1.5 and 5 eV. On the As-rich c(4 × 4) reconstruction that exhibits only nucleophilic surface sites, pyrrole was found to physisorb on the surface without any significant modification of the structural and electronic properties of the surface. On the Ga-rich GaAs(001)-(4 × 2)/(6 × 6) reconstructions which exhibit nucleophilic as well as electrophilic surface sites, pyrrole was found to form stable covalent bonds mainly to the electrophilic (charge deficient) Ga atoms of the surface. These results clearly demonstrate that the existence of electrophilic surface sites is a crucial precondition for the chemisorption of pyrrole on GaAs(001) surfaces.

  19. Kauffman's adjacent possible in word order evolution

    CERN Document Server

    Ferrer-i-Cancho, Ramon

    2015-01-01

    Word order evolution has been hypothesized to be constrained by a word order permutation ring: transitions involving orders that are closer in the permutation ring are more likely. The hypothesis can be seen as a particular case of Kauffman's adjacent possible in word order evolution. Here we consider the problem of the association of the six possible orders of S, V and O to yield a couple of primary alternating orders as a window to word order evolution. We evaluate the suitability of various competing hypotheses to predict one member of the couple from the other with the help of information theoretic model selection. Our ensemble of models includes a six-way model that is based on the word order permutation ring (Kauffman's adjacent possible) and another model based on the dual two-way of standard typology, that reduces word order to basic orders preferences (e.g., a preference for SV over VS and another for SO over OS). Our analysis indicates that the permutation ring yields the best model when favoring pa...

  20. A novel and facile approach for synthesis of 5-amino-7-aryl-6-cyano-4-pyrano[3,2-]pyrroles

    Indian Academy of Sciences (India)

    Reza Sandaroos; Saman Damavandi

    2012-07-01

    An efficient and iron-catalysed synthesis of 4-pyrano[3,2-]pyrrole is reported. The reactions proceed through a one-pot, three component cyclocondensation of 3-hydroxypyrrole, malononitrile and various aldehydes to afford 4-pyrano[3,2-]pyrrole derivatives in moderate to good yield using ferric hydrogensulphate, Fe(HSO4)3, as the catalyst.

  1. Synthesis of poly[(pyrrole-2,5-diyl)-co-(4-hydroxylbenzylidene)] catalysed by Maghnite– H+

    OpenAIRE

    Bouhadjar Larbi; Aïcha Hachemaoui; Yahiaoui Ahmed; Bouchama Abdelghani; Chikh Karime; Belbachir Mohamed

    2014-01-01

    Rapid synthesis of poly[(pyrrole-2,5-diyl)-co-(4-hydroxylbenzylidene)] was achieve via the condensation of pyrrole and 4-hydroxylbenzylidene in dichloromethane using acid exchanged montmorillonite clay called Maghnite– H+ (Mag–H+) as an efficient catalyst The conjugated polymer was characterized by means of 1H-NMR, UV-visible, FT-IR spectroscopy and TGA.

  2. Separation of Phenolic Compounds and Organic Anions Using ODS Column Coated with Meso-octamethylcalix[4]pyrrole and Water as Eluent

    Institute of Scientific and Technical Information of China (English)

    Li Jun HE; Shi Jun SHAO; Yong GUO; Hua Jiao MA; Xia LIU; Sheng Xiang JIANG

    2003-01-01

    Octadecylsilanized silica (ODS) was coated with meso-octamethylcalix[4]pyrrole toobtain a novel calix[4]pyrrole containing stationary phase for HPLC. Compared to ODS, the newstationary phase showed a relatively large retention and an improved separation for phenoliccompounds and organic anions, using pure water as mobile phase. The results can be ascribed tothe interaction between analytes and calix[4]pyrrole.

  3. Self-Assembly of Dimeric Tetrathiafulvalene-Calix 4 pyrrole: Receptor for 1,375-Trinitrobenzene

    DEFF Research Database (Denmark)

    Nielsen, K. A.; Stein, P. C.

    2011-01-01

    The synthesis and binding properties of a tetrathiafulvalene (TTF)-calix[4]pyrrole receptor 2 appended with one 3,5-dinitrobenzoate guest moiety are reported. The preliminary studies revealed that the receptor is self-compiexing into a dimer receptor 2 center dot 2. The self-complexation of the r......The synthesis and binding properties of a tetrathiafulvalene (TTF)-calix[4]pyrrole receptor 2 appended with one 3,5-dinitrobenzoate guest moiety are reported. The preliminary studies revealed that the receptor is self-compiexing into a dimer receptor 2 center dot 2. The self...

  4. ETHIOPIAN RIFT AND ADJACENT HIGHLANDS

    African Journals Online (AJOL)

    of the kinetic temperature of the central Ethiopian rift lakes and adjacent highlands. ... component of the surface radiation balance from only one surface measurement derived from NOAA. TM and ... The basin studied is part of the Ethiopian Rift system bounded within the limits .... Topographic conditions, which determine ...

  5. Effects of Molecular Structure on Intramolecular Charge Carrier Transport in Dithieno [3,2-b: 2,3-d] Pyrrole-Based Conjugated Copolymers

    Directory of Open Access Journals (Sweden)

    Yoshihito Honsho

    2012-01-01

    Full Text Available Intramolecular mobility of positive charge carriers in conjugated polymer films based on dithieno [2,3-b: 2,3-d] pyrrole (DTP is studied by time-resolved microwave conductivity (TRMC. A series of DTP homopolymer and copolymers combined with phenyl, 2,2-biphenyl, thiophene, 2,2-bithiophene, and 9,9-dioctylfluorene were synthesized by Suzuki-Miyaura and Yamamoto coupling reactions. Polymers containing DTP unit are reported to show high value of hole mobility measured by FET method, and this type of polymers is expected to have stable HOMO orbitals which are important for hole transportation. Among these copolymers, DTP coupled with 9,9-dioctylfluorene copolymer showed the highest charge carrier mobility as high as 1.7 cm2/Vs, demonstrating an excellent electrical property on rigid copolymer backbones.

  6. Intramolecular redox reaction for the synthesis of N-aryl pyrroles catalyzed by Lewis acids.

    Science.gov (United States)

    Du, Hong-Jin; Zhen, Le; Wen, Xiaoan; Xu, Qing-Long; Sun, Hongbin

    2014-12-21

    An efficient approach to synthesize N-aryl pyrroles via Lewis acid-mediated 1,5-hydride shift and isomerization of 2-(3-pyrroline-1-yl)arylaldehydes has been achieved in up to 89% yield. This methodology is applicable to the synthesis of fluorazene derivatives as electron donor (D)/acceptor (A) molecules.

  7. Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers.

    Science.gov (United States)

    Neville, Simon P; Kirkby, Oliver M; Kaltsoyannis, Nikolas; Worth, Graham A; Fielding, Helen H

    2016-04-21

    Photoinduced electron transfer is central to many biological processes and technological applications, such as the harvesting of solar energy and molecular electronics. The electron donor and acceptor units involved in electron transfer are often held in place by covalent bonds, π-π interactions or hydrogen bonds. Here, using time-resolved photoelectron spectroscopy and ab initio calculations, we reveal the existence of a new, low-energy, photoinduced electron-transfer mechanism in molecules held together by an NH⋯π bond. Specifically, we capture the electron-transfer process in a pyrrole dimer, from the excited π-system of the donor pyrrole to a Rydberg orbital localized on the N-atom of the acceptor pyrrole, mediated by an N-H stretch on the acceptor molecule. The resulting charge-transfer state is surprisingly long lived and leads to efficient electronic relaxation. We propose that this relaxation pathway plays an important role in biological and technological systems containing the pyrrole building block.

  8. Identification of a new electron-transfer relaxation pathway in photoexcited pyrrole dimers

    Science.gov (United States)

    Neville, Simon P.; Kirkby, Oliver M.; Kaltsoyannis, Nikolas; Worth, Graham A.; Fielding, Helen H.

    2016-04-01

    Photoinduced electron transfer is central to many biological processes and technological applications, such as the harvesting of solar energy and molecular electronics. The electron donor and acceptor units involved in electron transfer are often held in place by covalent bonds, π-π interactions or hydrogen bonds. Here, using time-resolved photoelectron spectroscopy and ab initio calculations, we reveal the existence of a new, low-energy, photoinduced electron-transfer mechanism in molecules held together by an NH⋯π bond. Specifically, we capture the electron-transfer process in a pyrrole dimer, from the excited π-system of the donor pyrrole to a Rydberg orbital localized on the N-atom of the acceptor pyrrole, mediated by an N-H stretch on the acceptor molecule. The resulting charge-transfer state is surprisingly long lived and leads to efficient electronic relaxation. We propose that this relaxation pathway plays an important role in biological and technological systems containing the pyrrole building block.

  9. Synthesis and recognition properties of higher order tetrathiafulvalene (TTF) calix n pyrroles (n=4-6)

    DEFF Research Database (Denmark)

    Park, J. S.; Bejger, C.; Larsen, K. R.

    2012-01-01

    of the condensation reaction, the expanded calix[n]pyrroles (n = 5 and 6) are characterized by a larger cavity size and a higher number of TTF units (albeit the same empirical formula). Analysis of the binding isotherms obtained from UV-Vis spectroscopic titrations carried out in CHCl3 in the presence of both anionic...

  10. Cellular fibronectin and von Willebrand factor concentrations in plasma of rats treated with monocrotaline pyrrole

    NARCIS (Netherlands)

    Schultze, A.E.; Emeis, J.J.; Roth, R.A.

    1996-01-01

    The monocrotaline pyrrole (MCTP)-treated rat is a useful model for the study of certain chronic pulmonary vascular diseases. A single, i.v. administration of a low dose of MCTP causes pneumotoxicity, pulmonary vascular remodeling, sustained increases in pulmonary arterial pressure, and right ventric

  11. Synthesis of Iso-condensed Heteroaromatic Pyrroles and Their Application in the Preparation of Conducting Polymers

    Institute of Scientific and Technical Information of China (English)

    Chin-Kang Sha; Su-Ya Cheng; Yuan-Liang Kuo; Liu Chia-Lin; V. Raghukumar

    2004-01-01

    Iso-condensed heteroaromatic pyrroles 1 are 10 -electron aromatic compounds. They are of interest from both theoretical and synthetic points of view. They are the cyclic analogues of heteroaromatic ortho-quinodimethanes 2, and can react with dienophiles in a Diels-Alder reaction to give the synthetically useful cycloadducts 3. Many of them are also of potential pharmaceutical importance because they are isosteric with indoles. Iso-condensed heteroaromatic pyrroles 1 can be used also as the monomers for the synthesis of new conducting polymers 5 with special properties and characteristics. However, the methods for the efficient preparation of the iso-condensed heteroaromatic pyrroles are quite limited. Iso-condensed heteroaromatic pyrroles are generally unstable in acidic conditions and are easily oxidized by air. In our laboratories, we developed three methods for the preparation of this labile heterocyclic ring system under acidic, neutral, and basic conditions.1 Synthesis of the conjugated systems such as 6 for OLED applications will also be discussed.

  12. Initial state-specific photodissociation dynamics of pyrrole via 1 π σ ∗/ S 0 conical intersection initiated with optimally controlled UV-laser pulses

    Science.gov (United States)

    Nandipati, K. R.; Kanakati, Arun Kumar; Singh, H.; Lan, Z.; Mahapatra, S.

    2017-09-01

    Optimal initiation of quantum dynamics of N-H photodissociation of pyrrole on the S 0-1 π σ ∗(1 A 2) coupled electronic states by UV-laser pulses in an effort to guide the subsequent dynamics to dissociation limits is studied theoretically. Specifically, the task of designing optimal laser pulses that act on initial vibrational states of the system for an effective UV-photodissociation is considered by employing optimal control theory. The associated control mechanism(s) for the initial state dependent photodissociation dynamics of pyrrole in the presence of control pulses is examined and discussed in detail. The initial conditions determine implicitly the variation in the dissociation probabilities for the two channels, upon interaction with the field. The optimal pulse corresponds to the objective fixed as maximization of overall reactive flux subject to constraints of reasonable fluence and quantum dynamics. The simple optimal pulses obtained by the use of genetic algorithm based optimization are worth an experimental implementation given the experimental relevance of π σ ∗-photochemistry in recent times.

  13. Adjacency-preserving spatial treemaps

    Directory of Open Access Journals (Sweden)

    Kevin Buchin

    2016-03-01

    Full Text Available Rectangular layouts, subdivisions of an outer rectangle into smaller rectangles, have many applications in visualizing spatial information, for instance in rectangular cartograms in which the rectangles represent geographic or political regions. A spatial treemap is a rectangular layout with a hierarchical structure: the outer rectangle is subdivided into rectangles that are in turn subdivided into smaller rectangles. We describe algorithms for transforming a rectangular layout that does not have this hierarchical structure, together with a clustering of the rectangles of the layout, into a spatial treemap that respects the clustering and also respects to the extent possible the adjacencies of the input layout.

  14. Use of Graphite Oxide and Graphene Oxide as Catalysts in the Synthesis of Dipyrromethane and Calix[4]pyrrole

    Directory of Open Access Journals (Sweden)

    Sweta Mishra

    2011-08-01

    Full Text Available Graphite oxide and graphene oxides have been used as solid catalysts for the synthesis of 5,5-dialkyldipyrromethanes and calix[4]pyrroles in organic and aqueous solutions at room temperature.

  15. DABCO-promoted facile and convenient synthesis of novel isoxazolyl-1H-2,3-pyrrole dicarboxylates

    Institute of Scientific and Technical Information of China (English)

    Rajanarendar Eligeti; Kishore Baireddy; Ramakrishna Saini

    2013-01-01

    Synthesis of isoxazolyl-1H-2,3-pyrrole dicarboxylate (4) was simply achieved by one-pot three component reaction of isoxazole amine (1) with diethyl acetylenedicarboxylate (DEAD) (2),and glyoxal (3),in acetonitrile catalyzed by diazabicyclo octane (DABCO).

  16. Synthesis of 1-((4-methoxyphenyl-3-alkynes-1H-pyrrole-2,5-diones and functionalization to tria

    Directory of Open Access Journals (Sweden)

    Bakhat Ali

    2017-05-01

    Full Text Available A series of alkynyl maleimides were prepared via one-step cross-coupling reaction using bromomaleimide and acetylenes under the Sonogashira conditions, affording 1-((4-methoxyphenyl-3-alkynes-1H-pyrrole-2,5-diones in good to high yields. These products were subsequently converted in the corresponding 1,2,3-triazole using conventional click chemistry approach. The alkynyl maleimide compound (8g crystallized in the triclinic space group P1 with unit cell parameters a = 5.3692(6, b = 9.2513(10, c = 10.3070(11 Å, α = 85.349(4, β = 86.892(4, γ = 86.892(4°, V = 507.31(10 Å3, and Z = 1. In the crystal the molecules are stacked parallel to the c axis and held together through a C–H⋯π and a C–H⋯O interaction.

  17. Synthesis of poly[(pyrrole-2,5-diyl-co-(4-hydroxylbenzylidene] catalysed by Maghnite– H+

    Directory of Open Access Journals (Sweden)

    Bouhadjar Larbi

    2014-01-01

    Full Text Available Rapid synthesis of poly[(pyrrole-2,5-diyl-co-(4-hydroxylbenzylidene] was achieve via the condensation of pyrrole and 4-hydroxylbenzylidene in dichloromethane using acid exchanged montmorillonite clay called Maghnite– H+ (Mag–H+ as an efficient catalyst The conjugated polymer was characterized by means of 1H-NMR, UV-visible, FT-IR spectroscopy and TGA.

  18. Developing novel C-4 analogues of pyrrole-based antitubulin agents: weak but critical hydrogen bonding in the colchicine site.

    Science.gov (United States)

    Da, Chenxiao; Telang, Nakul; Hall, Kayleigh; Kluball, Emily; Barelli, Peter; Finzel, Kara; Jia, Xin; Gupton, John T; Mooberry, Susan L; Kellogg, Glen E

    2013-01-01

    The synthesis, biological evaluation and molecular modeling of a series of pyrrole compounds related to 3,5-dibromo-4-(3,4-dimethoxyphenyl)-1H-pyrrole-2-carboxylic acid that evaluates and optimizes C-4 substituents are reported. The key factor for microtubule depolymerization activity appears to be the presence of an appropriately positioned acceptor for Cys241β in the otherwise hydrophobic subpocket A.

  19. Convenient synthesis of substituted pyrroles via a cerium (IV ammonium nitrate (CAN-catalyzed Paal–Knorr reaction

    Directory of Open Access Journals (Sweden)

    Ahmed Kamal

    2016-07-01

    Full Text Available A screening of various cerium salts for promoting the Paal–Knorr pyrrole synthesis revealed the superiority of cerium (IV ammonium nitrate (CAN as a catalyst. Excellent yields of substituted pyrroles were obtained in CAN-catalyzed Paal–Knorr reactions of 1,4-diketones with various amines. The protocol is noteworthy for the mild reaction condition, short reaction times, scalability and easy isolation of products and high yields of the products.

  20. Interaction of derived polymers from pyrrole with biocompatible solutions; Interaccion de polimeros derivados de pirrol con soluciones biocompatibles

    Energy Technology Data Exchange (ETDEWEB)

    Lopez G, O. G.

    2010-07-01

    This work presents a study about the synthesis by plasma, the electric properties and superficial interaction of polymers derived from pyrrole doped with Iodine with potential use as bio material. Poly-pyrrole is a semiconductor and biocompatible polymer with potential application in the development of artificial muscles and implants where the electric interaction between cells and material is an important variable. The syntheses were made at 13.5 MHz in a glass tubular reactor of 1500 cm{sup 3} with electrodes of 6.5 cm diameter and stainless steel flanges. An electrode was connected to the RF terminal of the power supply that is combined with a matching coupling resistance. The monomer and dopant used in this work were pyrrole and Iodine respectively, in closed containers. They were vaporized and injected separately into the reactor at room temperature and 0.1 mbar. The vapors of the reagents mixed freely in the reactor. The synthesis time was 240 min at 40, 60, 80 and 100 W. The polymers were obtained as thin films adhered to the reactor walls. The films were washed and swollen with distilled water and removed from the reactor walls with a small spatula. The polymers were irradiated with gamma rays at 18 and 22 KGy. Due to the fact that the doses are cumulative, the final dose applied was 40 KGy. The polymers characterization was carried out by Fourier Transform Infrared Spectroscopy, thermogravimetric analysis (TGA), scanning electron microscopy, contact angle, electrical conductivity and X-ray diffraction. The analyses indicates that the polymers have very similar structure in almost the entire power range, showing C-O, C=C, C-H, O-H, N-H bonds with a predominantly amorphous structure. The TGA analyses showed that the material has 4 or 5 loses of material. The first one starts after that 115 C except for the material irradiated at 40 KGy, this one begins in 87 C, the second one is in the interval of 196 and 295 C, the third one between 311 and 500 C, and the

  1. [{sup 18}F]fluoromethylated phenyl-pyrroles and 7-azaindole analog as potential dopamine D{sub 4} receptor imaging agents

    Energy Technology Data Exchange (ETDEWEB)

    Ji, D. Y. [Inha Univ., Inchon (Korea, Republic of); Oh, S. Z.; Choi, Y. S.; Lee, K. C.; Kim, S. E.; Choi, Y.; Lee, K. H.; Kim, B. T. [Samsung Biomedical Research Insititute, Seoul (Korea, Republic of)

    1997-07-01

    An association between the dopamine D{sub 4} receptor and schizophrenia was recently suggested and the D{sub 4} receptor antagonists may thus have potential in elucidating the role of the receptor in schizophrenic patients. The purpose of this study was to develop some of these antagonists as potential dopamine D{sub 4} receptor imaging agents for PET. We have prepared 1-(3-[{sup 18}F]fluoromethylphenyl)-3-([4-(pyridin-2-yl)piperazin-1-yl)methyl) pyrrole (1), 1-(3-[{sup 18}F]fluoromethylphenyl)-3-([4-(pyridin-2-yl)piperazin-1-yl)methyl) pyrrole (2), and 3-([4-(4-[{sup 18}F]fluoro methylbenzyl)piperazin-1-yl)methyl)-1H-pyrrolo(2,3,-b)pyridine (3) as potential imaging agents for the dopamine D{sub 4} receptor for PET. The compounds [{sup 18}F]1 and [{sup 18}F]2 were prepared by coupling of (3-[{sup 18}F]fluoromethylphenyl)-pyrrol-1- yl-3-aldehyde and the piperazine moiety in the presence of NaBH{sub 3}CN. The [{sup 18}F]fluorinated aldehyde was obtained in 60-85% yield by the displacement of the corresponding mesylate with F-18-(THF, 90 .deg. C, 5 min). HPLC purification (Alltech Econosil C-18 columm, 250 x 10 mm, 35: 65 = 0.1M NH{sub 4}CI{sub 2}H : CH{sub 3}OH, 4 ml/min, t{sub R}=26.6 min) gave the [{sup 18}F]1 and [{sup 18}F]2 in 7-12% yield. In the case of azaindole 3, a methlene link was inserted between the piperazinyl and a fluoromethyl phenyl group. Radiochemical synthesis of the [{sup 18}F]3 was carried out by coupling of the piperazne moiety and [{sup 18}F]fluoromethylbenzyl mesylate in the presence of NEt{sub 3}(3:1-CH{sub 3}CN: DMF, 120 .deg. C, 30 min). Purification was carried out by HPLC using a C-18 column (Alltech Econosil, 50 x 10 mm, 100% 0.1M NH{sub 4}CO{sub 2}H for 5 min followed by 40:60=0.1 M NH{sub 4}CO{sub 2}H : MeOH, 4 ml/min t{sub R}=28.7 min). The time of synthesis including HPLC purification was 100 min. The overall yield of [{sup 18}F]3 was 10-15% with a radiochemical purity better than 97% and a specific activity greater than 1000 ci/mmol.

  2. Effect of Pyrrole and N-Methylpyrrole Coatings on Corrosion Resistance of Mild Steel

    Institute of Scientific and Technical Information of China (English)

    AliAshrafi; M.A.Golozarl; S.Mallakpour; AliGhasemi

    2004-01-01

    Electrochemical polymerizations of various ratios of pyrrole and methylpyrrole monomers were performed in aqueous toluene-4-sulfinic acid sodium salt (T4SNa) electrolyte, using galvanostatic method, pH of electrolyte was adjusted by p-toluene sulfonic acid (PTSA). In order to prevent corrosion of mild steel substrates during coating deposition, specimens were pretreated in 0.5M oxalic acid solution, employing galvanostatic method. This would passivate the steel substrate and facilitate the coating process as well. Corrosion resistance of coated substrates was investigated in 1M NaCl solution using Tafel polarization technique. In addition, using scanning electron microscopy (SEM), morphological characterization of coatings produced, was investigated. Regarding the corrosion characteristics, results obtained revealed that the ratio of 1 to 1(Pyrrole/Methylpyrrole) could play an important role.

  3. Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging.

    Science.gov (United States)

    Makhov, Dmitry V; Saita, Kenichiro; Martinez, Todd J; Shalashilin, Dmitrii V

    2015-02-07

    We report a detailed computational simulation of the photodissociation of pyrrole using the ab initio Multiple Cloning (AIMC) method implemented within MOLPRO. The efficiency of the AIMC implementation, employing train basis sets, linear approximation for matrix elements, and Ehrenfest configuration cloning, allows us to accumulate significant statistics. We calculate and analyze the total kinetic energy release (TKER) spectrum and Velocity Map Imaging (VMI) of pyrrole and compare the results directly with experimental measurements. Both the TKER spectrum and the structure of the velocity map image (VMI) are well reproduced. Previously, it has been assumed that the isotropic component of the VMI arises from long time statistical dissociation. Instead, our simulations suggest that ultrafast dynamics contributes significantly to both low and high energy portions of the TKER spectrum.

  4. 3-/3,5-Pyrrole-substituted BODIPY derivatives and their photophysical and electrochemical studies

    Indian Academy of Sciences (India)

    KARTHIKA J KADASSERY; AKANKSHA NIMESH; SANOJ RAJ; NEERAJ AGARWAL

    2016-09-01

    Nucleophilic substitution on 3-bromo/3,5-dibromo-4,4'-difluoro-8-(aryl)-4-bora-3a,4a-diaza-sindacene (BODIPY), substituted with anisyl or thienyl at meso positions, with neat pyrrole afforded the mono and di-pyrrole substituted BODIPYs 1–4 in good yields. Large bathochromic shifts, upto ∼180 nm in absorption maxima (581–682 nm), and fluorescence maxima (606–695 nm) were observed for these BODIPYs. Absorption and fluorescence properties were studied in different solvents to compare the effect of mono and di substitution on BODIPY. The Lippert-Mataga equations were used which predict strong polarization of monosubstituted BODIPYs. Electrochemical studies were carried out to find the oxidation potential and HOMO energy levels were calculated. Theoretical studies of 1–4 provide the insight on the electron density distribution in 1–4. Theoretical and experimental photo-physical studies in different solvents were correlated to findthe substituent effects on BODIPY.

  5. Effect of Pyrrole and N-Methylpyrrole Coatings on Corrosion Resistance of Mild Steel

    Institute of Scientific and Technical Information of China (English)

    Ali Ashrafi; M.A.Golozar; S.Mailakpour; Ali Ghasemi

    2004-01-01

    Electrochemical polymerizations of various ratios of pyrrole and methylpyrrole monomers were performed in aqueous toluene-4-sulfinic acid sodium salt (T4SNa) electrolyte, using galvanostatic method. pH of electrolyte was adjusted by p-toluene sulfonic acid (PTSA). In order to prevent corrosion of mild steel substrates during coating deposition,specimens were pretreated in 0.5M oxalic acid solution, employing galvanostatic method. This would passivate the steel substrate and facilitate the coating process as well. Corrosion resistance of coated substrates was investigated in 1M NaCl solution using Tafel polarization technique. In addition, using scanning electron microscopy (SEM), morphological characterization of coatings produced, was investigated. Regarding the corrosion characteristics, results obtained revealed that the ratio of 1 to 1 (Pyrrole/Methylpyrrole) could play an important role.

  6. Conjugated polymers with pyrrole as the conjugated bridge: synthesis, characterization, and two-photon absorption properties.

    Science.gov (United States)

    Li, Qianqian; Zhong, Cheng; Huang, Jing; Huang, Zhenli; Pei, Zhiguo; Liu, Jun; Qin, Jingui; Li, Zhen

    2011-07-14

    The synthesis, one- and two-photon absorption (2PA) and emission properties of two novel pyrrole-based conjugated polymers (P1 and P2) are reported. They emitted strong yellow-green and orange fluorescence with fluorescent quantum yields (Φ) of 46 and 33%, respectively. Their maximal 2PA cross sections (δ) measured by the two-photon-induced fluorescence method using femtosecond laser pulses in THF were 2392 and 1938 GM per repeating unit, respectively, indicating that the 2PA chromophores consisting of the triphenylamine with nonplanar structure as the donor and electron-rich pyrrole as the conjugated bridge could be the effective repeating units to enhance the δ values.

  7. Dichloridobis(4-pyridylmethyl 1H-pyrrole-2-carboxylate-κNzinc

    Directory of Open Access Journals (Sweden)

    Guilong Zhang

    2012-03-01

    Full Text Available In the title molecule, [ZnCl2(C11H10N2O22], the ZnII ion, situated on a twofold axis, is in a distorted tetrahedral coordination environment formed by two chloride anions and two pyridine N atoms of the two organic ligands. In the pyrrole-2-carboxylate unit, the pyrrole N—H group and the carbonyl group point approximately in the same direction. The dihedral angle between the two pyridine rings is 54.8 (3°. The complex molecules are connected into chains extending along [101] by N—H...Cl hydrogen bonds. The chains are further assembled into (-101 layers by C—H...O and C—H...Cl interactions.

  8. Poly(pyrrole) microwires fabrication process on flexible thermoplastics polymers: application as a biosensing material

    OpenAIRE

    Garcia-Cruz, Alvaro; Lee, Michael; Zine, Nadia; Sigaud, Monique; Bausells, Joan; Errachid, Abdelhamid

    2015-01-01

    The authors would like to thank to Carole FARRE (Institute of Analytical Sciences, Univ. Lyon I) for the optical microscopy guidance; International audience; We present a new low-cost technology to fabricate poly(pyrrole) microwires (PPy-mu Ws)by micro contact printing (mu CP) and controlled chemical polymerization (mu CP-CCP) using three different techniques ("grafting printing", "addressed printing", and "direct printing". These developed techniques provide a platform to regulate PPy wire s...

  9. Determination of solvation and binding site profile within electropolymerised poly(pyrrole-N-propionic acid)

    DEFF Research Database (Denmark)

    Glidle, A.; Swann, M.J.; Gadegaard, Nikolaj

    2000-01-01

    Specular neutron reflectivity measurements were performed on electropolymerised films of poly(pyrrole-N-propionic acid) to determine the degree to which the solvents are capable of supporting biological macromolecules can penetrate the polymer film. The permeation profile of Ni2+ ions which chela...... to the polymer's carboxylic acid moieties for subsequent modified protein binding was also determined. (C) 2000 Elsevier Science B.V. All rights reserved....

  10. TTF derivative of 2,5-aromatic disubstituted pyrrole, synthesis and electronic study

    Science.gov (United States)

    Fomina, Lioudmila; León, Chistopher; Bizarro, Monserrat; Baeza, Alejandro; Gómez-Vidales, Virginia; Sansores, L. Enrique; Salcedo, Roberto

    2016-03-01

    TTF derivative of substituted pyrrole was obtained by means electrochemical synthesis, the resultant colored mix was characterized by Mass spectrometry, NMR and EPR studies, its intrinsic electronic behavior was measured by a four point probe method, besides theoretical calculations were carried out on the possible structures of the resultant molecular adduct. All the results show that there is a net transfer of an electron between both organic moieties in solution giving place to a semiconductor species.

  11. Selective Colorimetric Fluoride Sensor: A Heteroditopic Re-ceptor Combining Pyrrolic Amide with Urea

    Institute of Scientific and Technical Information of China (English)

    YIN Zhenming; LIU Shangyuan

    2009-01-01

    A heteroditopic anion receptor, beating one pyrrolic amide site and a urea site, has been synthesized. UV-Vis spectrum studies in CH3CN solution revealed that the receptor had higher anion binding ability than the homoditopic one. A naked-eye detectable color change, from colorless to yellow, of the receptor solution took place when fluoride was added, which indicates that the receptor has potential application to selective colorimetric fluo-ride sensing.

  12. tert-Butyl 2-borono-1H-pyrrole-1-carboxylate

    Directory of Open Access Journals (Sweden)

    Zheng Zhong

    2009-04-01

    Full Text Available In the crystal structure of the title compound, C9H14BNO4, the boronic acid group and carbamate groups are nearly co-planar with the pyrrole ring, making dihedral angles of 0.1 (2 and 2.2 (2°, respectively. Intramolecular and intermolecular O—H...O hydrogen bonds help to stabilize the structure, the latter interaction leading to inversion dimers..

  13. Electrochemical impedance of poly(9-tosyl-9H-carbazole-co-pyrrole) electrocoated carbon fiber

    Energy Technology Data Exchange (ETDEWEB)

    Ates, Murat; Uludag, Nesimi [Department of Chemistry, Faculty of Arts and Sciences, Namik Kemal University, Degirmenalti Campus, 59030, Tekirdag (Turkey); Sarac, A. Sezai, E-mail: sarac@itu.edu.tr [Department of Chemistry, Polymer Science and Technology, Istanbul Technical University, Maslak, 34469, Istanbul (Turkey)

    2011-05-16

    Research highlights: {yields} Impedance study of poly(9-tosyl-9H-carbazole-co-pyrrole) electrocoated carbon fiber. {yields} Copolymer of 9-tosyl-9H-carbazole and pyrrole were electrocoated on carbon fiber. {yields} Impedance spectroscopy and circuit models of poly(9-tosyl-9H-carbazole-co-pyrrole). - Abstract: In this paper, copolymer of 9-tosyl-9H-carbazole (TCz) and pyrrole (Py) comonomers were electrochemically deposited onto carbon fiber micro electrode (CFME) as an active electrode material. An electrochemical impedance study on the prepared electrodes is reported. Poly(TCz-co-Py)/CFME is characterized by cyclic voltammetry (CV), Fourier transform infrared reflectance-attenuated total reflection spectroscopy (FTIR-ATR), scanning electron microscopy-energy dispersive X-ray analysis (SEM-EDX), and electrochemical impedance spectroscopy (EIS). Capacitive behaviors of modified CFMEs were defined via Nyquist, Bode-magnitude and Bode-phase plots. An examination is made of which equivalent circuits of R(C(R(Q(RW)))) and R(C(R(Q(RW))))(CR) used for modeling the system. The effect of monomer ratio (mole fraction, X{sub TCz} = n{sub TCz}/n{sub TCz} + n{sub Py}) on the formation of copolymer is reported in 0.1 M sodium perchlorate (NaClO{sub 4})/acetonitrile (ACN) solution. The inclusion of TCz in the copolymer structure was also confirmed by FTIR-ATR, SEM, and CV measurements. The highest low frequency capacitance (C{sub LF} = 22.7 for R(C(R(Q(RW)))) and C{sub LF} = 22.6 mF cm{sup -2} for R(C(R(Q(RW))))(CR)) were obtained for X{sub TCz} = 0.91.

  14. Preparation and characterization of new poly-pyrrole having side chain liquid crystalline moieties

    Energy Technology Data Exchange (ETDEWEB)

    Hosseini, S. Hossein, E-mail: hosseini_sh44@yahoo.com [Department of Chemistry, Faculty of Science and Engineering, Imam Hossein University, Babaee Express Way, Tehran (Iran, Islamic Republic of); Mohammadi, M. [Department of Chemistry, Faculty of Science and Engineering, Imam Hossein University, Babaee Express Way, Tehran (Iran, Islamic Republic of)

    2009-06-01

    We have synthesized a novel liquid-crystalline (LC)-conducting polymer by introducing LC group into pyrrole monomer and polymerizing it with FeCl{sub 3}. The N-substituted pyrrole with LC group (Py-RedII) was prepared by direct reaction of potassium pyrrole salt with 2-[N-ethyl-N-[4-[(4-nitrophenyl)azo]-phenyl]amino]ethyl-3-chloropropionate (RedII). The polymerization of this monomer was successful, giving a conjugated polymer system with liquid crystalline moieties in moderate yield. The polymer obtained was soluble in organic solvents and had a thermotropic liquid crystallinity with mosaic texture characterized by polarizing optical microscopy. Phase transitions, thermal analysis and rheological studies were also evaluated by means of differential scanning calorimetry (DSC), thermogravimetry analysis (TGA) and scanning electron microscopy (SEM), respectively. Spectral properties of poly (2-[N-ethyl-N-[4-[(nitrophenyl)azo]phenyl]amino]ethyl-N-pyrrolyl propionate) (PPy-RedII) were characterized by UV, IR, {sup 1}H NMR, and {sup 13}C NMR spectroscopies. The photoluminescence spectrum of the film showed that maximum photoluminescence peak emission is located at 437 nm, corresponding to the photon energy of 2.5 eV. Electrical conductivity of PPy-RedII was studied by the four-probe method and produced a conductivity of 7.5 x 10{sup -4} S cm{sup -1}.

  15. Morphology and electrical properties of electrochemically synthesized pyrrole–formyl pyrrole copolymer

    Energy Technology Data Exchange (ETDEWEB)

    Gholami, Mehrdad, E-mail: mehrdad897@um.edu.my [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Department of Chemistry, Marvdasht Branch, Islamic Azad University, P.O. Box 465, Marvdasht (Iran, Islamic Republic of); Nia, Pooria Moozarm, E-mail: pooriamn@yahoo.com [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Alias, Yatimah, E-mail: yatimah70@um.edu.my [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia)

    2015-12-01

    Graphical abstract: - Highlights: • The (Py–co-FPy) copolymer was synthesized electrochemically. • This copolymer has 1.6 times higher surface coverage compared to polypyrrole. • This copolymer showed 2.5 times lower resistance compared to polypyrrole. • The conjugated structure between Py and FPy causes enhancement of conductivity. • This conducting copolymer has a strong potential to be used in various applications. - Abstract: A direct electrochemical copolymerization of pyrrole–formyl pyrrole (Py–co-FPy) was carried out by oxidative copolymerization of formyl pyrrole and pyrrole in LiClO{sub 4} aqueous solution through galvanostatic method. The (Py–co-FPy) copolymer was characterized using Fourier-transform infrared spectroscopy (FT-IR), field emission scanning electron microscope (FESEM), energy-filtering transmission electron microscope (EFTEM), thermal gravimetric analysis (TGA), X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS). The FESEM images showed that the synthesized copolymer had a hollow whelk-like helixes structure, which justifies the enhancement of charge transportation through the copolymer film. Cyclic voltammetry studies revealed that the electrocatalytic activity of synthesized copolymer has improved and the surface coverage in copolymer enhanced 1.6 times compared to polypyrrole alone. Besides, (Py–co-FPy) copolymer showed 2.5 times lower electrochemical charge transfer resistance (R{sub ct}) value in impedance spectroscopy. Therefore, this copolymer has a strong potential to be used in several applications such as sensor applications.

  16. Electrochemical synthesis of poly(pyrrole-co-o-anisidine)/chitosan composite films

    Science.gov (United States)

    Yalçınkaya, Süleyman; Çakmak, Didem

    2017-05-01

    In this study, poly(pyrrole-co-o-anisidine)/chitosan composite films were electrochemically synthesized in various monomers feed ratio (pyrrole: o-anisidine; 9:1, 7:3, 1:1, 3:7 and 1:9) of pyrrole and o-anisidine on the platinum electrode. Electrochemical synthesis of the composite films was carried out via cyclic voltammetry technique. They were characterized by FT-IR, cyclic voltammetry, SEM micrographs, digital images, TGA and DSC techniques. The SEM results indicated that the particle size of the composite decreased with increasing o-anisidine ratio and the films became more likely to be smooth morphology. The TGA results proved that the film of the composite with 1:1 ratio showed highest final degradation temperature and lowest weight loss (83%) compared to copolymer and 9:1 1:9 composite films. The 1:1 composite film had higher thermal stability than copolymer and the other composite films (9:1 1:9). Meanwhile, electrochemical studies exhibited that the 1/9 composite film had good electrochemical stability as well.

  17. Absolute intensities of NH-stretching transitions in dimethylamine and pyrrole.

    Science.gov (United States)

    Miller, Benjamin J; Du, Lin; Steel, Thomas J; Paul, Allanah J; Södergren, A Helena; Lane, Joseph R; Henry, Bryan R; Kjaergaard, Henrik G

    2012-01-12

    Vibrational spectra of vapor-phase dimethylamine (DMA) and pyrrole have been recorded in the 1000 to 13000 cm(-1) region using long path conventional spectroscopy techniques. We have focused on the absolute intensities of the NH-stretching fundamental and overtone transitions; Δν(NH) = 1-4 regions for DMA and the Δν(NH) = 1-3 regions for pyrrole. In the Δν(NH) = 1-3 regions for DMA, evidence of tunneling splitting associated with the NH-wagging mode is observed. For DMA, the fundamental NH-stretching transition intensity is weaker than the first NH-stretching overtone. Also, the fundamental NH-stretching transition in DMA is much weaker than the fundamental transition in pyrrole. We have used an anharmonic oscillator local mode model with ab initio calculated local mode parameters and dipole moment functions at the CCSD(T)/aug-cc-pVTZ level to calculate the NH-stretching intensities and explain this intensity anomaly in DMA.

  18. Novel pyrrole derivatives bearing sulfonamide groups: Synthesis in vitro cytotoxicity evaluation, molecular docking and DFT study

    Science.gov (United States)

    Bavadi, Masoumeh; Niknam, Khodabakhsh; Shahraki, Omolbanin

    2017-10-01

    The synthesis of new derivatives of pyrrole substituted sulfonamide groups is described. The in vitro anticancer activity of these pyrroles was evaluated against MCF7, MOLT-4 and HL-60 cells using MTT assay. The target compounds showed inhibitory activity against tested cell lines. Among the compounds, compound 1a exhibited good cytotoxic activity. The potential of this analog to induce apoptosis was confirmed in a nuclear morphological assay by Hoechst 33258 staining in the PC-12 cells. Finally, molecular docking was performed to determine the probable binding mode of the designed pyrrole derivatives into the active site of FGFR1 protein. DFT calculations were carried out at the B3LYP levels of theory with 6-31+G (d,p) basis set for compound 1a. The point group (C1) of it was obtained based on the optimized structures; the calculation of the FT-IR vibrational frequencies, 1H NMR and 13C NMR chemical shifts of the compound were carried out and compared with those obtained experimentally.

  19. Evaluation on the inhibition of pyrrol-2-yl ethanone derivatives to lactate dehydrogenase and anticancer activities

    Science.gov (United States)

    Lu, Na-Na; Weng, Zhao-Yue; Chen, Qiu-Yun; Boison, Daniel; Xiao, Xin-Xin; Gao, Jing

    2016-08-01

    Lactate dehydrogenase A (LDH-A) is a potentially important metabolic target for the inhibition of the highly activated glycolysis pathway in cancer cells. In order to develop bifunctional compounds as inhibitor of LDH-A and anticancer agents, two pyrrol-2-yl methanone (or ethanone) derivatives (PM1 and PM2) were synthesized and evaluated as inhibitors of LDH-A based on the enzyme assay and cell assay by spectroscopy analysis. Fluorescence and CD spectra results demonstrated that both the change of second structure of LDH-A and the affinity interaction for compounds to LDH-A gave great effect on the activity of LDH-A. In particular, low concentration of compounds (1 μμ-25 μμ) could change the level of pyruvate in cancer cells. Moreover, the in vitro assay results demonstrated that pyrrol-2-yl ethanone derivatives can inhibit the proliferation of cancer cells. Therefore, pyrrol-2-yl ethanone derivatives (PM2) can be both LDH-A inhibitor and anticancer agents.

  20. Elastic electron collisions with the aza-derivatives of furan, pyrrole and thiophene

    Energy Technology Data Exchange (ETDEWEB)

    Kossoski, Fabris; Freitas, Thiago Correa de; Bettega, Marcio Henrique Franco [Universidade Federal do Parana (UFPR), Curitiba, PR (Brazil)

    2011-07-01

    Full text. Experimental studies of electron collisions with furan, pyrrole, thiophene and their corresponding aza-derivatives show the occurrence of several resonant states at low impact energies (0-10 eV), for all the structures. These resonances are associated with the occupation of an unoccupied molecular orbital by the incident electron, and the consequent formation of a temporary anionic state, or resonance. Theoretical studies of elastic electron collisions with furan and pyrrole also show the presence of shape resonances in good agreement with the experimental positions of the resonance peaks. In this work we present integral cross sections for elastic scattering of low-energy electrons by the aza-derivatives of furan, pyrrole and thiophene, namely, oxazole, isoxazole, imidazole, pyrazole, thiazole and isothiazole. Our studied structures differ from furan, pyrrole and thiophene by the substitution of a C-H by an N atom, in different positions of the ring. The ground state geometry was optimized using second order perturbation theory with the TZV++(2d,1p) basis set. The molecular ground state was described in the Hartree-Fock approximation, and the virtual molecular orbitals obtained were used to represent the scattering orbitals. In order to compute the elastic cross sections we employed the Schwinger multichannel method implemented with pseudopotentials of Bachelet, Hamann and Schlueter, in the static-exchange approximation. The six molecules present shape resonances at low energies, in both A' and A{sup '}' symmetries. Electronic structure calculations were performed in order to characterize the resonant orbitals. Each of the three pairs of isomers presented very similar integral cross sections at high energies. At low energies, on the other hand, the cross sections become more distinct, specially due to the different positions of the resonances. We also discuss the effects on the cross sections caused by aza-substitution, when compared to

  1. Biological activity of two new pyrrole derivatives against stored-product species: influence of temperature and relative humidity.

    Science.gov (United States)

    Boukouvala, M C; Kavallieratos, N G; Athanassiou, C G; Hadjiarapoglou, L P

    2016-08-01

    Members of the pyrrole group are likely to have interesting properties that merit additional investigation as insecticides at the post-harvest stages of agricultural commodities. In the present work, the insecticidal effect of two new pyrrole derivatives, ethyl 3-(benzylthio)-4,6-dioxo-5-phenyl-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-carboxylate (3i) and isopropyl 3-(benzylthio)-4,6-dioxo-5-phenyl-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-carboxylate (3k) were studied as stored-wheat protectants against two major stored-product insect species, the confused flour beetle, Tribolium confusum Jaquelin du Val adults and larvae and the Mediterranean flour moth, Ephestia kuehniella Zeller larvae at different doses (0.1, 1 and 10 ppm), exposure intervals (7, 14 and 21 days), temperatures (20, 25 and 30°C) and relative humidity (55 and 75%) levels. For T. confusum adults, in the case of the pyrrole derivative 3i, mortality was low and it did not exceed 32.2% in wheat treated with 10 ppm 3i at 30°C and 55% relative humidity. Progeny production was very low (confusum larvae, in the case of the pyrrole derivative 3i, at the highest dose, mortality was 82.2% at 25°C and 55% relative humidity whereas in the case of 3k it reached 77.8% at the same combination. In contrast, mortality at 75% relative humidity remained very low and did not exceed 13.3%. For E. kuehniella larvae, the highest mortalities, 44.4 and 63.3%, were observed in 10 ppm at 25°C and 55% relative humidity for both pyrrole derivatives. The compounds tested here have a certain insecticidal effect, but this effect is moderated by the exposure, the target species, the temperature and the relative humidity.

  2. Enzymatic Reductive Dehalogenation Controls the Biosynthesis of Marine Bacterial Pyrroles.

    Science.gov (United States)

    El Gamal, Abrahim; Agarwal, Vinayak; Rahman, Imran; Moore, Bradley S

    2016-10-12

    Enzymes capable of performing dehalogenating reactions have attracted tremendous contemporary attention due to their potential application in the bioremediation of anthropogenic polyhalogenated persistent organic pollutants. Nature, in particular the marine environment, is also a prolific source of polyhalogenated organic natural products. The study of the biosynthesis of these natural products has furnished a diverse array of halogenation biocatalysts, but thus far no examples of dehalogenating enzymes have been reported from a secondary metabolic pathway. Here we show that the penultimate step in the biosynthesis of the highly brominated marine bacterial product pentabromopseudilin is catalyzed by an unusual debrominase Bmp8 that utilizes a redox thiol mechanism to remove the C-2 bromine atom of 2,3,4,5-tetrabromopyrrole to facilitate oxidative coupling to 2,4-dibromophenol. To the best of our knowledge, Bmp8 is first example of a dehalogenating enzyme from the established genetic and biochemical context of a natural product biosynthetic pathway.

  3. Compressed Adjacency Matrices: Untangling Gene Regulatory Networks.

    Science.gov (United States)

    Dinkla, K; Westenberg, M A; van Wijk, J J

    2012-12-01

    We present a novel technique-Compressed Adjacency Matrices-for visualizing gene regulatory networks. These directed networks have strong structural characteristics: out-degrees with a scale-free distribution, in-degrees bound by a low maximum, and few and small cycles. Standard visualization techniques, such as node-link diagrams and adjacency matrices, are impeded by these network characteristics. The scale-free distribution of out-degrees causes a high number of intersecting edges in node-link diagrams. Adjacency matrices become space-inefficient due to the low in-degrees and the resulting sparse network. Compressed adjacency matrices, however, exploit these structural characteristics. By cutting open and rearranging an adjacency matrix, we achieve a compact and neatly-arranged visualization. Compressed adjacency matrices allow for easy detection of subnetworks with a specific structure, so-called motifs, which provide important knowledge about gene regulatory networks to domain experts. We summarize motifs commonly referred to in the literature, and relate them to network analysis tasks common to the visualization domain. We show that a user can easily find the important motifs in compressed adjacency matrices, and that this is hard in standard adjacency matrix and node-link diagrams. We also demonstrate that interaction techniques for standard adjacency matrices can be used for our compressed variant. These techniques include rearrangement clustering, highlighting, and filtering.

  4. A Readily Accessible Chiral NNN Pincer Ligand with a Pyrrole Backbone and Its Ni(II) Chemistry: Syntheses, Structural Chemistry, and Bond Activations.

    Science.gov (United States)

    Wenz, Jan; Kochan, Alexander; Wadepohl, Hubert; Gade, Lutz H

    2017-03-20

    A new class of chiral C2-symmetric N-donor pincer ligands, 2,5-bis(2-oxazolinyldimethylmethyl)pyrroles (PdmBox)H, was synthesized starting from the readily available ethyl 2,2-dimethyl-3-oxobutanoate (1). The synthesis of the ligand backbone was achieved by oxidative enole coupling with CuC12 followed by Paal-Knorr-type pyrrole synthesis. The corresponding protioligands ((R)PdmBox)H (R = iPr: 5a; Ph: 5b) were obtained by condensation with amino alcohols and subsequent zinc-catalyzed cyclization. Reaction of the lithiated ligands with [NiCl2(dme)] yielded the corresponding square-planar nickel(II) complexes [((R)PdmBox)NiCl] (6a/b). Salt metathesis of 6a with the corresponding alkali or cesium salts in acetone led to the formation of air- and moisture-stable [((iPr)PdmBox)NiX] (X = F (7), X = Br (8), X = I (9), X = N3 (10), X = OAc (11). Furthermore, the conversion of [((iPr)PdmBox)NiF] (7) with hydride transfer reagents such as PhSiH3 led to the stable hydrido species [((iPr)PdmBox)NiH] (27), the stoichiometric transformations of which were studied. Treatment of 6a with organometallic reagents such as ZnEt2, PhLi, PhC≡CLi, NsLi, or ((4F)Bn)2Mg(THF)2 gave the corresponding alkyl, alkynyl, or aryl complexes. The availability of the new nonisomerizable PdmBox pincer ligands allowed the comparative study of their ligation to square-planar complexes as helically twisted spectator ligands as opposed to the enforced planar rigidity of their iso-PmBox analogues and the way this influences the reactivity of the Ni complexes.

  5. Metal organic frameworks (MOFs) for magnetic solid-phase extraction of pyrazole/pyrrole pesticides in environmental water samples followed by HPLC-DAD determination.

    Science.gov (United States)

    Ma, Jiping; Yao, Zhidan; Hou, Liwei; Lu, Wenhui; Yang, Qipeng; Li, Jinhua; Chen, Lingxin

    2016-12-01

    Magnetic metal-organic frameworks (MOFs, [MIL-101]) were prepared and used as magnetic solid-phase extraction (MSPE) adsorbents for preconcentration of four kinds of pyrazole/pyrrole pesticides (flusilazole, fipronil, chlorfenapyr, and fenpyroximate) in environmental water samples, followed by high-performance liquid chromatography-diode-array detector (HPLC-DAD) determination. Several variables affecting MSPE efficiency were systematically investigated, including amount of MIL-101, extraction time, sample pH, salt concentration, type of desorption solvent and desorption number of times. Under optimized conditions, excellent linearity was achieved in the range of 5.0-200.0μg/L for flusilazole and fipronil, and 2.0-200.0μg/L for chlorfenapyr and fenpyroximate, with correlation coefficients r>0.9911. Limits of detection and quantification were 0.3-1.5μg/L and 1.0-5.0μg/L, respectively. The intra-day and inter-day precision (relative standard deviation, n=6, %) at three spiked levels were 1.1-5.4% and 3.9-7.8% in terms of peak area, respectively. The method recoveries at three fortified concentration levels ranged from 81.8% to 107.5% for reservoir water samples, 81.0-99.5% for river water samples, and 80.2-106.5% for seawater samples. The developed MOFs based MSPE coupled with HPLC method proved to be a convenient, rapid and eco-friendly alternative to the sensitive determination of pyrazole/pyrrole pesticides with high repeatability and excellent practical applicability.

  6. Role of the ribose-specific marker furfuryl-amine in the formation of aroma active 1-(furan-2-ylmethyl)-1H-pyrrole (or furfuryl-pyrrole) derivatives.

    Science.gov (United States)

    Nikolov, Plamen Y; Yaylayan, Varoujan A

    2012-10-10

    Furfuryl-pyrroles possess a diverse range of organoleptic properties described as roasted, chocolaty, green, horseradish-like, and mushroom-like and are detected in various foods such as coffee, chocolate, popcorn, and roasted chicken. Although their origin in food was attributed to furfuryl-amine, the latter has not been detected so far in Maillard model systems or in foods. In this study, furfuryl-amine was shown to be formed specifically from ribose through nitrogen atom transfer from the α-amino group of any amino acid. Such a transfer can be achieved through decarboxylation of the Schiff base adduct and isomerization followed by hydrolysis. Through the use of (15)Nα-lysine it was revealed that only the (15)Nα nitrogen atom was incorporated into its structure, indicating a specific role for the carboxylate moiety in the mechanism of its formation. Furthermore, isotope labeling studies have indicated that furfuryl-pyrrole derivatives can be formed by the interaction of 2 mol of furfuryl-amine with 3-deoxyribosone followed by dehydration and cyclization to form 1-(furan-2-yl)-N-{[1-(furan-2-ylmethyl)-1H-pyrrol-2-yl]methylidene}methanamine. After hydrolysis, this intermediate can generate furfuryl-formyl-pyrrole, furfuryl-pyrrole carboxylic acid, and furfuryl-pyrrole. In this study, the furfuryl-amine derivatives were also detected in different coffee beans after pyrolysis and analysis by GC-MS. The potential of these compounds to form in aqueous model systems at a temperature of 120 °C was also demonstrated.

  7. Pyrrole Derivatives and Diterpene Alkaloids from the South China Sea Sponge Agelas nakamurai.

    Science.gov (United States)

    Chu, Mei-Jun; Tang, Xu-Li; Qin, Guo-Fei; Sun, Yan-Ting; Li, Lei; de Voogd, Nicole J; Li, Ping-Lin; Li, Guo-Qiang

    2017-07-01

    Two pairs of new non-brominated racematic pyrrole derivatives, (±)-nakamurine D (1) and (±)-nakamurine E (2), two new diterpene alkaloids, isoagelasine C (16) and isoagelasidine B (21), together with 13 known pyrrole derivatives ((±)-3 - 15), five known diterpene alkaloids (17 - 20, 22) were isolated from the South China Sea sponge Agelas nakamurai. The racemic mixtures, compounds 1 - 4, were resolved into four pairs of enantiomers, (+)-1 and (-)-1, (+)-2 and (-)-2, (+)-3 and (-)-3, and (+)-4 and (-)-4, by chiral HPLC. The structures and absolute configurations were elucidated on the basis of comprehensive spectroscopic analyses, quantum chemical calculations, quantitative measurements of molar rotations, application of van't Hoff's principle of optical superposition, and comparison with the literature data. The NMR and MS data of compound 3 are reported for the first time, as the structure was listed in SciFinder Scholar with no associated reference. These non-brominated pyrrole derivatives were found in this species for the first time. Compound 18 showed valuable cytotoxicities against HL-60, K562, and HCT-116 cell lines with IC50 values of 12.4, 16.0, and 19.8 μm, respectively. Compounds 16 - 19, 21, and 22 showed potent antifungal activities against Candida albicans with MIC values ranging from 0.59 to 4.69 μg/ml. Compounds 16 - 19 exhibited moderate antibacterial activities against Proteusbacillus vulgaris (MIC values ranging from 9.38 to 18.75 μg/ml). © 2017 Wiley-VHCA AG, Zurich, Switzerland.

  8. The Chemical and Physical Properties of Pyrrole-Based Conducting Polymers: The Characterization of As-Grown Films by X-Ray Photoemission Spectroscopy.

    Science.gov (United States)

    1983-04-07

    by identifying the existence of both, pyrrole rinp and perchlorate anions. It should be mentioned, however, that no significant density of states can...XPS indicates one tetrafluoroborate anion for 4 pyrrole rinp in PP+BF . More precisely, 0.26 boron atoms were found on an average over 4 samples

  9. Copper-catalyzed C(sp(3))-H functionalization of ketones with vinyl azides: synthesis of substituted-1H-pyrroles.

    Science.gov (United States)

    Donthiri, Ramachandra Reddy; Samanta, Supravat; Adimurthy, Subbarayappa

    2015-10-28

    Copper-catalyzed C(sp(3))-H functionalization of ketones with vinyl azides for the synthesis of substituted pyrroles has been developed. The method is a straightforward and efficient way to access a series of 2,3,5-trisubstituted-1H-pyrroles in modest to excellent yields with broad functional group tolerance under mild conditions.

  10. A Bis-Calix[4]pyrrole Enzyme Mimic that Constrains Two Oxoanions in Close Proximity

    DEFF Research Database (Denmark)

    He, Qing; Kelliher, Michael; Bähring, Steffen

    2017-01-01

    Herein we describe a large capsule-like bis-calix[4]pyrrole 1 , that is able to host concurrently two dihydrogen phosphate anions within a relatively large internal cavity. Evidence for the concurrent, dual recognition of the encapsulated anions came from 1H NMR and UV-vis spectroscopies and ITC...... by spectroscopic analyses. Finally, receptor 1 was found capable of accommodating two trianionic pyrophosphate anions in the cavity. The present experimental findings are supported by DFT calculations along with 1H NMR and UV-vis spectroscopies, ITC studies, and single crystal X-ray diffraction analyses....

  11. Indium(III)-catalyzed synthesis of N-substituted pyrroles under solvent-free conditions

    OpenAIRE

    Chen,Jiu-Xi; Liu,Miao-Chang; Yang,Xiao-Liang; Ding,Jin-Chang; Wu,Hua-Yue

    2008-01-01

    A variety of N-substituted pyrroles have been synthesized by reacting γ-diketones (R¹C(O)CH2CH2C(O)R²: R¹, R² = Me, Ph) with amines (RNH2: R=Alkyl, Aryl, TsNH) or diamines (1,6-diaminohexane and 1,2-diaminoethane) in the presence of indium tribromide, indium trichloride or indium trifluoromethanesulfonate at room temperature under solvent-free conditions. The experiment protocol features simple operations, and the products are isolated in high to excellent yields (81-98%).

  12. Indium(III)-catalyzed synthesis of N-substituted pyrroles under solvent-free conditions

    OpenAIRE

    Chen,Jiu-Xi; Liu,Miao-Chang; Yang, Xiao-Liang; Ding,Jin-Chang; Wu,Hua-Yue

    2008-01-01

    A variety of N-substituted pyrroles have been synthesized by reacting γ-diketones (R¹C(O)CH2CH2C(O)R²: R¹, R² = Me, Ph) with amines (RNH2: R=Alkyl, Aryl, TsNH) or diamines (1,6-diaminohexane and 1,2-diaminoethane) in the presence of indium tribromide, indium trichloride or indium trifluoromethanesulfonate at room temperature under solvent-free conditions. The experiment protocol features simple operations, and the products are isolated in high to excellent yields (81-98%).

  13. Low frequency ac conduction and dielectric relaxation in poly(N-methyl pyrrole)

    Indian Academy of Sciences (India)

    Amarjeet K Narula; Ramadhar Singh; Subhas Chandra

    2000-06-01

    The ac conductivity and dielectric constant of poly(N-methyl pyrrole) thin films have been investigated in the temperature range 77–350 K and in the frequency range 102–106 Hz. The well defined loss peaks have been observed in the temperature region where measured ac conductivity approaches dc conductivity. These loss peaks are associated with the hopping of the charge carriers. The frequency and temperature dependence of ac conductivity have been qualitatively explained by considering the contribution from two mechanisms; one giving a linear dependence of conductivity on frequency and other having distribution of relaxation times giving rise to broad dielectric loss peak.

  14. Access to pyrrolo-pyridines by gold-catalyzed hydroarylation of pyrroles tethered to terminal alkynes

    Directory of Open Access Journals (Sweden)

    Elena Borsini

    2011-10-01

    Full Text Available In a simple procedure, the intramolecular hydroarylation of N-propargyl-pyrrole-2-carboxamides was accomplished with the aid of gold(III catalysis. The reaction led to differently substituted pyrrolo[2,3-c]pyridine and pyrrolo[3,2-c]pyridine derivatives arising either from direct cyclization or from a formal rearrangement of the carboxamide group. Terminal alkynes are essential to achieve bicyclic pyrrolo-fused pyridinones by a 6-exo-dig process, while the presence of a phenyl group at the C–C triple bond promotes the 7-endo-dig cyclization giving pyrrolo-azepines.

  15. (E)-2,4,6-Trimethyl-N-[(1H-pyrrol-2-yl)methyl-idene]aniline.

    Science.gov (United States)

    Imhof, Wolfgang

    2013-01-01

    The title compound, C14H16N2, is a pyrrole-2-carbaldimine ligand that shows an E conformation at the imine double bond. The dihedral angle between the rings is 78.3 (1)°. In the crystal, pairs of mol-ecules form centrosymmetric dimers [graph-set descriptor is presumably R(2)2(10)] via N-H⋯N hydrogen bonds between the pyrrole N-H group and the imine N atom of a neighbouring mol-ecule.

  16. Synthesis and Cytotoxic Evaluation of Pyrrole Hetarylazoles Containing Benzimidazole/Pyrazolone/1,3,4-Oxadiazole Motifs.

    Science.gov (United States)

    Mochona, Bereket; Jackson, Timothy; McCauley, DeCoria; Mazzio, Elizabeth; Redda, Kinfe K

    2016-11-01

    Azomethine linked pyrrole bishetarylazoles containing benzimidazole/pyrazolone/1,3,4-oxadiazole were synthesized in satisfactory yields. Their structures were confirmed by IR, (1)H-NMR, (13)C-NMR and elemental analysis. Evaluation for the cytotoxic activities In vitro against a panel of breast cancer cell lines (MDA-AB-231, BT-474 and Ishikawa cells) revealed that the pyrrole-benzimidazole hybrids are more potent than the pyrazolone and 1,3,4-oxadiazole hybrids in all cell lines. Compound (9) displayed promising cytotoxicity against BT-474 cell line with IC50 values, 7.7 µM.

  17. Pyrrole Alkaloids with Potential Cancer Chemopreventive Activity Isolated from a Goji Berry-Contaminated Commercial Sample of African Mango

    OpenAIRE

    Li, Jie; Pan, Li; Naman, C. Benjamin; Deng, Ye; Chai, Heebyung; Keller, William J.; Kinghorn, A. Douglas

    2014-01-01

    Bioassay-guided fractionation of a commercial sample of African mango (Irvingia gabonensis) that was later shown to be contaminated with goji berry (Lycium sp.) led to the isolation of a new pyrrole alkaloid, methyl 2-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]propanoate, 1, along with seven known compounds, 2?8. The structures of the isolated compounds were established by analysis of their spectroscopic data. The new compound 1g showed hydroxyl radical-scavenging activity with an ED50 value ...

  18. Aggregation behavior and electrical properties of amphiphilic pyrrole-tailed ionic liquids in water, from the viewpoint of dielectric relaxation spectroscopy.

    Science.gov (United States)

    Fan, Xiaoqing; Zhao, Kongshuang

    2014-05-14

    The self-aggregation behavior of amphiphilic pyrrole-tailed imidazolium ionic liquids (Py(CH₂)₁₂mim⁺Br⁻: Py = pyrrole, mim = methylimidazolium) in water is investigated by dielectric spectroscopy from 40 Hz to 110 MHz. Dielectric determination shows that the critical micelle concentration (CMC) is 8.5 mM, which is lower than that for traditional ionic surfactants. The thermodynamic parameter of the micellization, the Gibbs free energy ΔG, was calculated for Py(CH₂)₁₂mim⁺Br⁻ and compared to those of the corresponding C(n)mim⁺Br⁻ (n = 12, 14). It was found that the main driven forces of the Py(CH₂)₁₂mim⁺Br⁻ aggregation were hydrophobic interaction and π-π interactions among the adjacent Py groups. Further, the structure of aggregation was speculated theoretically that Py groups partially insert into the alkyl chains and the staggered arrangement in micelles is formed. When the concentration of Py(CH₂)₁₂mim⁺Br⁻ is higher than CMC, two remarkable relaxations which originated from diffusion of counterions and interfacial polarization between the micelles and solution, were observed at about 1.3 MHz and 55 MHz. The relaxation parameters representing the real properties of the whole system were obtained by fitting the experimental data with Cole-Cole equation. A dielectric model characterizing the structure and electrical properties of spherical micelles was proposed by which the conductivity, permittivity and the volume fraction of micelles as well as electrical properties of solution were calculated from the relaxation parameters. An intriguingly high permittivity of about 150 for the micelle was found to be a direct consequence of the strong orientational order of water molecules inside the core of micelle, and essentially is attributed to the special structure of the micelle. Furthermore, the calculation of the interfacial electrokinetic parameters of the micelles, i.e., the surface conductivity, surface charge density

  19. Synthesis, insecticidal, and acaricidal activities of novel 2-aryl-pyrrole derivatives containing ester groups.

    Science.gov (United States)

    Zhao, Yu; Li, Yongqiang; Ou, Xiaoming; Zhang, Pengxiang; Huang, Zhiqiang; Bi, Fuchun; Huang, Runqiu; Wang, Qingmin

    2008-11-12

    A series of novel 2-aryl-pyrrole derivatives containing ester groups were synthesized, and their structures were characterized by (1)H NMR spectroscopy and elemental analysis. The insecticidal activities against oriental armyworm, mosquito, diamondback moth, green rice leafhopper, and bean aphids and acaricidal activities against spider mite of these new compounds were evaluated. The results of bioassays indicated that some of these title compounds exhibited excellent insecticidal and acaricidal activities. The insecticidal activities against oriental armyworm of compounds IVa, IVd, IVe, IVf, IVg, IVi, IVk, and IVp were equal to commercialized Chlorfenapyr, and the insecticidal activities of most of compounds IVb, IVc, IVd, IVf, IVg, IVj, IVk, IVl, IVs, IVt, IVu, IVw, IVx, IVz, and Chlorfenapyr against mosquito at 0.10 mg kg (-1) were 100%, and the acaricidal activities of compounds IVd, IVe, IVf, IVg, IVh, IVi, and IVk were equal or superior to Chlorfenapyr. Especially, the results indicated that the acaricidal activity of [4-bromo-2-(4-chlorophenyl)-3-cyano-5-(trifluoromethyl)pyrrol-1-yl]methyl 3-methylbutanoate ( IVg) against spider mite was 2.65-fold as high as that of Chlorfenapyr from the value of LC 50.

  20. Bis(pyrrole-benzimidazole) conjugates as novel colorimetric sensor for anions

    Indian Academy of Sciences (India)

    SANJEEV PRAN MAHANTA; PRADEEPTA KUMAR PANDA

    2017-05-01

    Novel bis(pyrrole-benzimidazole) (PYBI) conjugates were investigated as colorimetric anion recognition motif by employing multiple donor sites. In this regard, PYBI derivatives where pyrrole unit is connected to the C2 position of benzimidazole via its α-position were synthesized and their anion recognitionbehavior were evaluated by UV-Vis, fluorescence and 1H NMR spectroscopy. PYBI selectively interacts with fluoride ion, whereas introduction of nitro group on the benzimidazole moiety enhances the binding affinity by at least one order, albeit at the expense of the selectivity. Bridging of two PYBIs led to interesting cooperative effect between the two subunits, which gets enhanced upon changing the spacer between the two from nonconjugatingtype (sp3-C) to conjugating one (quinoxaline). This also affects the way they interact with anions, with the latter moiety displaying very interesting stepwise double deprotonation of benzimidazole protons upon addition of fluoride ions with strong colorimetric as well as fluorometric response. Further, acidity of the H-bond donor sites was found to play pivotal role in the anion complexation mechanism and selectivity.

  1. Synthesis of Conductive PPy/SiO2 Aerogels Nanocomposites by In Situ Polymerization of Pyrrole

    Directory of Open Access Journals (Sweden)

    Daliana Muller

    2015-01-01

    Full Text Available Electrical conductive nanocomposite aerogels were synthesized through in situ oxidative polymerization of pyrrole (Py using ammonium persulfate (APS as an oxidizing agent in SiO2 gels. The effect of Py concentration on the electrical conductivity and physical and morphological properties of aerogels SiO2/PPy was evaluated. B.E.T. analysis indicated that the surface area of the composite SiO2/PPy decreases with increasing concentration of Py. CHN analysis showed an increase in the amount of PPy, from 13 wt.% to 23 wt.%, with increasing concentration of pyrrole synthesis. FTIR-ATR analysis of the composites revealed bands in the region of 1500–1400 cm−1, indicating the presence of the conductive polymer in the silica aerogel as well as the characteristic bands of Si-O-Si and Si-OH covalent bonds. TEM micrographs revealed the presence of particles of PPy with the increased size of the nanoparticles. The composites were successfully applied as passive components, in RC circuits, for low-pass frequency filters. The filters exhibited a cutoff frequency at approximately 435 Hz. The aerogels obtained in this work exhibited suitable electrical conductivity for use in various other applications in electronics.

  2. Assessment of conformational, spectral, antimicrobial activity, chemical reactivity and NLO application of Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone)

    Science.gov (United States)

    Rawat, Poonam; Singh, R. N.

    2015-04-01

    An orange colored pyrrole dihydrazone: Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone) (PDBO) has been synthesized by reaction of oxalic acid dihydrazide with 2,5 diformyl-1H-pyrrole and has been characterized by spectroscopic analysis (1H, 13C NMR, UV-visible, FT-IR and DART Mass). The properties of the compound has been evaluated using B3LYP functional and 6-31G(d,p)/6-311+G(d,p) basis set. The symmetric (3319, 3320 cm-1) and asymmetric (3389, 3382 cm-1) stretching wave number confirm free NH2 groups in PDBO. NBO analysis shows, inter/intra molecular interactions within the molecule. Topological parameters have been analyzed by QTAIM theory and provide the existence of intramolecular hydrogen bonding (N-H⋯O). The local reactivity descriptors analyses determine the reactive sites within molecule. The calculated first hyperpolarizability value (β0 = 23.83 × 10-30 esu) of pyrrole dihydrazone shows its suitability for non-linear optical (NLO) response. The preliminary bioassay suggested that the PDBO exhibits relatively good antibacterial and fungicidal activity against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Streptococcus pyogenes, Candida albicans, Aspergillus niger. The local reactivity descriptors - Fukui functions (fk+, fk-), local softnesses (sk+, sk-) and electrophilicity indices (ωk+, ωk-) analyses have been used to determine the reactive sites within molecule.

  3. Electrochemical Detection of Clenbuterol in Pig Liver at Pyrrole-DNA Modified Boron-doped Diamond Electrode

    Institute of Scientific and Technical Information of China (English)

    WU Jing; LI Xiao-li; WU Xu-mei; HUAN Shuang-yan; SHEN Guo-li; YU Ru-qin

    2005-01-01

    The direct detection of clenbuterol(CL) in pig liver without any extraction separation at a pyrrole-DNA modified boron-doped diamond(BDD) electrode is reported. The pyrrole-DNA modified BDD electrode has a strong electrocatalytic effect on the redox reaction of CL. One oxidization and two reduction peaks of CL appear at 340.2, 299.8 and 166.6 mV(versus SCE), respectively. The pyrrole polymer alone cannot electrocatalyze the above reaction at a BDD electrode; the electrocatalytic effect of a BDD electrode modified with DNA membrane is unsufficient for the analytical detection of CL; the replacement of boron-doped diamond by glass carbon makes the electrocatalytic reaction impossible; the redox process is pH dependent. The influences of various experimental parameters on the pyrrole-DNA modified BDD electrode were investigated. A sensitive cyclic voltammetric response for CL was obtained in a linear range from 3.4×10-6 to 5×10-4 mol/L with a detection limit of 8.5×10-7 mol/L. A mean recovery of 102.7% of CL in the pig liver sample solution and a reproducibility of 3.2% were obtained.

  4. Sustainable Pathways to Pyrroles through Iron-Catalyzed N-Heterocyclization from Unsaturated Diols and Primary Amines

    NARCIS (Netherlands)

    Yan, Tao; Barta, Katalin

    2016-01-01

    Pyrroles are prominent scaffolds in pharmaceutically active compounds and play an important role in medicinal chemistry. Therefore, the development of new, atom-economic, and sustainable catalytic strategies to obtain these moieties is highly desired. Direct catalytic pathways that utilize readily a

  5. (E-3-(1-Methyl-1H-pyrrol-2-yl-1-phenylprop-2-en-1-one

    Directory of Open Access Journals (Sweden)

    Li Liu

    2011-04-01

    Full Text Available The crystal structure of the title compound, C14H13NO, exhibits an E configuration. The conjugated compound is slightly twisted with a dihedral angle of 29.3° between the benzene and pyrrole rings. Two intermolecular C—H...O interactions lead to a dimer. In the crystal, intermolecular C—H...O interactions generate an inversion dimer.

  6. Pseudocapacitive Electrodes Produced by Oxidant-Free Polymerization of Pyrrole between the Layers of 2D Titanium Carbide (MXene).

    Science.gov (United States)

    Boota, Muhammad; Anasori, Babak; Voigt, Cooper; Zhao, Meng-Qiang; Barsoum, Michel W; Gogotsi, Yury

    2016-02-17

    Heterocyclic pyrrole molecules are in situ aligned and polymerized in the -absence of an oxidant between layers of the 2D Ti3C2Tx (MXene), resulting in high volumetric and gravimetric capacitances with capacitance retention of 92% after 25,000 cycles at a 100 mV s(-1) scan rate.

  7. Assessment of conformational, spectral, antimicrobial activity, chemical reactivity and NLO application of Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone).

    Science.gov (United States)

    Rawat, Poonam; Singh, R N

    2015-04-05

    An orange colored pyrrole dihydrazone: Pyrrole-2,5-dicarboxaldehyde bis(oxaloyldihydrazone) (PDBO) has been synthesized by reaction of oxalic acid dihydrazide with 2,5 diformyl-1H-pyrrole and has been characterized by spectroscopic analysis (1H, 13C NMR, UV-visible, FT-IR and DART Mass). The properties of the compound has been evaluated using B3LYP functional and 6-31G(d,p)/6-311+G(d,p) basis set. The symmetric (3319, 3320 cm(-1)) and asymmetric (3389, 3382 cm(-1)) stretching wave number confirm free NH2 groups in PDBO. NBO analysis shows, inter/intra molecular interactions within the molecule. Topological parameters have been analyzed by QTAIM theory and provide the existence of intramolecular hydrogen bonding (N-H⋯O). The local reactivity descriptors analyses determine the reactive sites within molecule. The calculated first hyperpolarizability value (β0=23.83×10(-30) esu) of pyrrole dihydrazone shows its suitability for non-linear optical (NLO) response. The preliminary bioassay suggested that the PDBO exhibits relatively good antibacterial and fungicidal activity against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Streptococcus pyogenes, Candida albicans, Aspergillus niger. The local reactivity descriptors--Fukui functions (fk+, fk-), local softnesses (sk+, sk-) and electrophilicity indices (ωk+, ωk-) analyses have been used to determine the reactive sites within molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. Azocalix[4]pyrrole Amberlite XAD-2: new polymeric chelating resins for the extraction, preconcentration and sequential separation of Cu(II), Zn(II) and Cd(II) in natural water samples.

    Science.gov (United States)

    Jain, Vinod K; Mandalia, Hiren C; Gupte, Hrishikesh S; Vyas, Disha J

    2009-10-15

    Two novel azocalix[4]pyrrole Amberlite XAD-2 polymeric chelating resins were synthesized by covalently linking diazotized Amberlite XAD-2 with calix[4]pyrrole macrocycles. The chelating resins were used for extraction, preconcentration and sequential separation of metal ions such as Cu(II), Zn(II) and Cd(II) by column chromatography prior to their determination by UV/vis spectrophotometry or flame atomic absorption spectrophotometry (FAAS) or inductively coupled plasma atomic emission spectroscopy (ICP-AES). Various parameters such as effect of pH on absorption, concentration of eluting agents, flow rate, total sorption capacity, exchange kinetics, preconcentration factor, distribution coefficient, breakthrough capacity and resin stability, were optimized for effective separation and preconcentration. The resin showed good ability for the separation of metal ions from binary and ternary mixture on the basis of pH of absorption and concentration of eluting agents. The newly synthesized resins showed good potential for trace enrichment of Cu(II), Zn(II) and Cd(II) metal ions, especially for Cu(II), as compared to the earlier reported resins. The synthesized resins were recycled at least 8-10 times without much affecting column sorption capacity. The presented method was successfully applied for determination of Cu(II), Zn(II) and Cd(II) in natural and ground water samples.

  9. A Free-Radical-Promoted Site-Specific Cross-Dehydrogenative-Coupling of N-Heterocycles with Fluorinated Alcohols.

    Science.gov (United States)

    Xu, Zhengbao; Hang, Zhaojia; Chai, Li; Liu, Zhong-Quan

    2016-09-16

    A C-C formation of an electron-rich N-heterocycle with fluorinated alcohol is developed. Through this radical-triggered cross-dehydrogenative coupling strategy, a wide range of useful building blocks such as C3 hydroxyfluoroalkylated indoles and pyrroles can be site-specifically synthesized. Mechanistic studies indicate a single-electron-transfer initiated radical cycle would be involved.

  10. Photodissociation dynamics of pyrrole: evidence for mode specific dynamics from conical intersections.

    Science.gov (United States)

    Wei, J; Riedel, J; Kuczmann, A; Renth, F; Temps, F

    2004-01-01

    The H and D atom elimination mechanisms in the photodissociation of jet cooled pyrrole and pyrrole-d1 have been studied by photofragment velocity map imaging. The molecules were excited to the 1 1A2 (pi sigma*) state at lambda = 243 nm and to the 1 1B2 (pi pi*) state at lambda = 217 nm. H/D atoms were detected by (2 + 1) resonance enhanced multiphoton ionization (REMPI) at lambda = 243 nm. The analysis of the images and the resulting translational energy distributions from the 1 1A2 state demonstrates the existence of two decay pathways, fast mode-specific cleavage of the NH bond in the excited state (channel A) and internal conversion (IC) to the electronic ground state (S0) followed by unimolecular decomposition of the vibrationally hot S0 molecules (channel B). The angular distributions of the H/D atoms from the direct dissociation in the excited state are strongly anisotropic, whereas the decay of the S0 molecules leads to spatially isotropic distributions. The results at lambda = 217 nm indicate that the 1 1B2 state undergoes an ultrafast radiationless transition to 1 1A2 followed by the abovementioned direct mode-specific NH bond fission on the 1 1A2 potential energy surface (channel A') or conversion to S0 and subsequent unimolecular decomposition (channel B'). The latter pathway may also be initiated by a direct relaxation from 1 1B2 to S0. The anisotropy parameter of beta approximately -1 for the direct NH bond fission at lambda = 217 nm is in accordance with the expectations for a perpendicular electronic excitation and a dissociation lifetime that is short compared to the rotational period of the molecules. The fast decay dynamics of both excited electronic states can be rationalized with reference to the theoretically predicted conical intersections between the pi pi*, pi sigma*, and S0 potential energy surfaces and the antibonding nature of the pi sigma* potential energy surface with respect to the NH bond [A. L. Sobolewski, W. Domcke. C. Dedonder

  11. Substituent effect in the photochromism of two isomeric asymmetric diarylethenes having pyrrole and thiophene units

    Science.gov (United States)

    Wang, Renjie; Zhang, Xiaoxia; Pu, Shouzhi; Liu, Gang; Dai, Yanfeng

    2017-02-01

    Two new asymmetric isomeric diarylethenes having pyrrole and thiophene units have been synthesized by one-pot reaction and characterized by single crystal X-ray diffraction analysis. The two prepared diarylethenes had disparate crystal structures, and they exhibited distinctly different photochromic behavior, both in solution and in the solid state. Their photochromism, fatigue resistance, and fluorescence were investigated systematically. The methyl group at the reactive carbon atom could significantly enhance the quantum yield of cyclization step and decrease the quantum yield of cycloreversion step, whereas a cyano group at the same position could notably suppress the photocyclization reaction and promote the photocycloreversion reaction. The results indicated that the substituent at the reactive carbon atom could readily modulate the optoelectronic and physical properties for these diarylethenes.

  12. Bis{2-[(2,4,6-trimethylphenyliminomethyl]pyrrol-1-ido}palladium(II

    Directory of Open Access Journals (Sweden)

    Wolfgang Imhof

    2013-02-01

    Full Text Available The title compound, [Pd(C14H15N22], is a square-planar palladium complex composed of two deprotonated pyrrole-2-carbaldimine ligands coordinating a central PdII atom. In the crystal, three crystallographically independent complex molecules are observed, one of which is located in a general position, whereas the PdII atoms of the other molecules are situated on crystallographic inversion centers. The aromatic substituents at the imine N atoms in the three molecules show dihedral angles of 87.6 (7/83.64 (7, 74.3 (7 and 88.3 (7° with respect to the corresponding PdN4 plane.

  13. A poly(pyrrole-Cobalt(IIdeuteroporphyrin electrode for the potentiometric determination of nitrite

    Directory of Open Access Journals (Sweden)

    Michael Wedel

    2003-07-01

    Full Text Available The electrochemical properties of a new Co(II deuteroporphyrin substituted by two electropolymerizable pyrrole groups has been investigated in organic solvent. This functionalization has allowed the preparation of the first example of a cobalt deuteroporphyrin film by oxidative electropolymerization. The resulting conducting polypyrrole film exhibits the regular electroactivity of cobalt deuteroporphyrin. Compared to conventional cobalt porphyrin electrochemistry, the replacement of porphyrin macrocycle by deuteroporphyrin ring results in markedly more negative potential values for the metalcentered oxidation and reduction processes. The influence of NO2- as axial ligand on the reductive behavior of the electropolymerized cobalt (II deuteroporphyrin is examined. The recognition properties of the film illustrated by the potentiometric shift of the Co(II/(I reduction were exploited for the determination of NO2- in the concentration range 2 10-6- 2.5 10-4 M.

  14. Outer-Sphere Mechanism in the Oxidation of Pyrrole-2- Carboxaldehyde by Hexacyanoferrate (III Complex.

    Directory of Open Access Journals (Sweden)

    Abd-Alhakeem H. Abu-Nawwas

    2014-01-01

    Full Text Available The kinetics and mechanism of base-catalyzed oxidation of pyrrole-2-carboxaldehyde with hexacyanoferrate (III is reported. The reaction showed first order with respect to aldahyde , alkali and hexaeyanoferrate(III. The kinetic data suggest that the oxidation involves the formation of an anion of the substrate undergoes oxidation with hexaeyanoferrate(III via outer sphere mechanism process. The free radical thus produced is further oxidized to form the final products. A suitable mechanism was proposed and rate law was derived as − d[Fe CN 6 ] 3− = 2k1k2 RC(OH2 [Fe CN 6 ] 3−[OH−] k−1 H2O

  15. ELECTRICALLY CONDUCTIVE COMPOSITE PREPARED BY ELECTROCHEMICAL POLYMERIZATION OF PYRROLE IN POLY- (p- PHENYLENE TEREPHTHALAMIDE ) MATRIX

    Institute of Scientific and Technical Information of China (English)

    BI Xiantong; PEI Qibing; HAN Baozhen; BAO Jingshen

    1991-01-01

    The preparation of PPy/PPTA conductive composite films by electrochemical method is presented.The first step is to cast a thin layer of poly (p-phenylene-terephthalamide)(PPTA)on a slice of Pt working electrode. The second step is to electrochemically polymerize pyrrole on the PPTA/Pt working electrode. Both of the electrical conductivity and the mechanical properties of the PPy/PPTA composite film are better than those of the pure PPy film, and the film has excellent flexibility at low temperature, even in liquid nitrogen.The SEM picture of the cross-section of PPy/PPTA composite film showed that the two components were well mixed.Cyclic voltammograms of PPy/PPTA film in aqueous solution showed that the conductive films could be reduced and reoxidized.

  16. -pyrrole substituted porphyrin-pyrene dyads using vinylene spacer: Synthesis, characterization and photophysical properties

    Indian Academy of Sciences (India)

    P Silviya Reeta; Ravi Kumar Kanaparthi; L Giribabu

    2013-03-01

    We have designed and synthesized donor-acceptor conjugates having donor pyrene at the pyrrole- position of either free-base porphyrin or Zn(II) porphyrin using vinylene spacer. Both the dyads have been completely characterized by elemental analysis,MALDI-MS, UV-Vis., and fluorescence (steady state and timeresolved) spectroscopies as well as cyclic voltammetry. The absorption maxima of both dyads are red-shifted by 8-12 nm. The ground state properties showed that there exist minimum - interaction between the aromatic subunits of these D-A systems. Quenched emission was observed in both the dyads when excited at 290 nm. The quenched emission explained in terms of intramolecular excitation energy transfer competes with the photo-induced electron transfer reaction in these D-A system.

  17. Colorimetric chemosensor for multi-signaling detection of metal ions using pyrrole based Schiff bases.

    Science.gov (United States)

    Udhayakumari, Duraisamy; Velmathi, Sivan

    2014-03-25

    Pyrrole based Schiff bases act as a highly sensitive probe for metal ions in aqueous medium. Both receptors R1 and R2 are sensitive towards Fe(3+), Cu(2+), Hg(2+) and Cr(3+) among the other metal ions. The sensing ability of the receptors are investigated via colorimetric, optical and emission spectroscopic studies. The binding stoichiometries of R1 and R2 with metal ions have been determined as 2:1 by using Job's plot. The colorimetric receptors exhibited high sensitivity with a low detection limit of μM levels. In the presence of metal ions both receptors shows fluorescence quenching. This might be due to the photo induced electron transfer mechanism. The quenching constant was further determined using Stern-Volmer plot.

  18. State-specific tunneling lifetimes from classical trajectories: H-atom dissociation in electronically excited pyrrole

    Science.gov (United States)

    Xie, Weiwei; Domcke, Wolfgang; Farantos, Stavros C.; Grebenshchikov, Sergy Yu.

    2016-03-01

    A trajectory method of calculating tunneling probabilities from phase integrals along straight line tunneling paths, originally suggested by Makri and Miller [J. Chem. Phys. 91, 4026 (1989)] and recently implemented by Truhlar and co-workers [Chem. Sci. 5, 2091 (2014)], is tested for one- and two-dimensional ab initio based potentials describing hydrogen dissociation in the 1B1 excited electronic state of pyrrole. The primary observables are the tunneling rates in a progression of bending vibrational states lying below the dissociation barrier and their isotope dependences. Several initial ensembles of classical trajectories have been considered, corresponding to the quasiclassical and the quantum mechanical samplings of the initial conditions. It is found that the sampling based on the fixed energy Wigner density gives the best agreement with the quantum mechanical dissociation rates.

  19. A novel quinoxaline bearing electroactive monomer: Pyrrole as the donor moiety

    Energy Technology Data Exchange (ETDEWEB)

    Taskin, Asli Tuba; Balan, Abidin; Epik, Bugra; Yildiz, Ersin [Middle East Technical University, Department of Chemistry, 06531, Ankara (Turkey); Udum, Yasemin Arslan [Gazi University, Institute of Science and Technology, Department of Advanced Technologies, 06570, Ankara (Turkey); Toppare, Levent [Middle East Technical University, Department of Chemistry, 06531, Ankara (Turkey)], E-mail: toppare@metu.edu.tr

    2009-09-30

    A novel electroactive monomer 5,8-di(1H-pyrrol-2-yl)-2,3-di(thiophen-2-yl)quinoxaline (PTQ) was successfully synthesized and its electrochromic properties were reported. Nuclear magnetic resonance ({sup 1}H NMR-{sup 13}C NMR) and mass spectroscopy were used to characterize the monomer. The monomer was electrochemically polymerized in the presence of tetrabutylammonium perchlorate (TBAP) as supporting electrolyte in dichloromethane. Monomer reveals relatively low oxidation potential at +0.70 V. Spectroelectrochemical behaviors and switching ability of homopolymer were investigated by UV-vis spectroscopy and cyclic voltammetry. Two {pi}-{pi}* transitions were observed at 400 and 815 nm with a low band gap, 1.0 eV. Polymer possesses 66% optical contrast in the Near IR region, which may be promising in NIR electrochromic device applications.

  20. Caveats in the interpretation of time-resolved photoionization measurements: A photoelectron imaging study of pyrrole

    Science.gov (United States)

    Crane, Stuart W.; Zawadzki, Magdalena M.; Thompson, James O. F.; Kotsina, Nikoleta; Ghafur, Omair; Townsend, Dave

    2016-12-01

    We report time-resolved photoelectron imaging studies of gas-phase pyrrole over the 267-240 nm excitation region, recorded in conjunction with a 300 nm probe. Of specific interest is the lowest-lying (3 s /π σ* ) state, which exhibits very weak oscillator strength but is thought to be excited directly at wavelengths ≤254 nm. We conclude, however, that the only significant contribution to our photoelectron data at all wavelengths investigated is from non-resonant ionization. Our findings do not rule out (3 s /π σ* ) state excitation (as appears to be confirmed by supporting time-resolved ion-yield measurements) but do potentially highlight important caveats regarding the use and interpretation of photoreactant ionization measurements to interrogate dynamical processes in systems exhibiting significant topological differences between the potential energy surfaces of the neutral and cation states.

  1. Theoretical Study on Measure of Hydrogen Bonding Strength: R-C≡N…pyrrole Complexes

    Institute of Scientific and Technical Information of China (English)

    史福强; 安静仪; 俞稼镛

    2005-01-01

    The R-C≡N…pyrrole (R=H, CH3, CH2F, CHF2, CF3, NH2, BH2, OH, F, CH2Cl, CHCl2, CCl3, Li, Na) complexes were considered as the simple sample for measure of hydrogen bonding strength. Density functional theory B3LYP/6-311 + + G** level was applied to the optimization of geometries of complexes and monomers. Measure of hydrogen bonding strength based on geometrical and topological parameters, which were derived from the AIM theory, was analyzed. Additionally, natural bond orbital (NBO) analysis and frequency calculations were performed.From the computation results it was found that the electronic density at N-H bond critical points was also strictly correlated with the hydrogen bonding strength.

  2. Determinants of adjacency matrices of graphs

    Directory of Open Access Journals (Sweden)

    Alireza Abdollahi

    2012-12-01

    Full Text Available We study the set of all determinants of adjacency matrices of graphs with a given number of vertices. Using Brendan McKay's data base of small graphs, determinants of graphs with at most $9$ vertices are computed so that the number of non-isomorphic graphs with given vertices whose determinants are all equal to a number is exhibited in a table. Using an idea of M. Newman, it is proved that if $G$ is a graph with $n$ vertices and ${d_1,dots,d_n}$ is the set of vertex degrees of $G$, then $gcd(2m,d^2$ divides the determinant of the adjacency matrix of $G$, where $d=gcd(d_1,dots,d_n$. Possible determinants of adjacency matrices of graphs with exactly two cycles are obtained.

  3. Nuclear quadrupole coupling interactions in the rotational spectrum of tryptamine

    Science.gov (United States)

    Alonso, J. L.; Cortijo, V.; Mata, S.; Pérez, C.; Cabezas, C.; López, J. C.; Caminati, W.

    2011-09-01

    Four conformers of tryptamine have been detected in a supersonic expansion and characterized by laser ablation molecular beam Fourier transform microwave spectroscopy LA-MB-FTMW in the 5-10 GHz frequency range. The quadrupole hyperfine structure originated by two 14N nuclei has been completely resolved for all conformers and used for their unambiguous identification. Nuclear quadrupole coupling constants of the nitrogen atom of the side chain have been used to determine the orientation of the amino group involved in N-H⋯π interactions: to the π electronic system of the pyrrole unit in the Gauche-Pyrrole conformers (GPy) or to the phenyl unit in the Gauche-Phenyl ones.

  4. Synthesis and characterization of new electron-withdrawing moiety thieno[2,3-c]pyrrole-4,6-dione-based molecules for small molecule solar cells

    DEFF Research Database (Denmark)

    Fu, Lei; Pan, Hongbin; Larsen-Olsen, Thue Trofod

    2013-01-01

    efficient performance with an obviously high open-circuit voltage (VOC) of 0.97 V and a power conversion efficiency of 1.20% after annealing and using MoO3 as electron-blocking layer. The solar cells based on DTS(BTTPD)2 and PC61BM blend also exhibited a high VOC of 0.97 V under optimized conditions.......–π–donor–π–acceptor type end-capped with thieno[2,3-c]pyrrole-4,6-dione (TPD) units for small molecule solar cells have been prepared through coupling of dithienosilole and TPD units bridged with thienylene and bithienylene. They are soluble in common organic solvents and show an interesting absorption. These small...... molecules have very similar optical band gaps (1.87 eV and 1.92 eV) and fairly close highest occupied molecular orbital energy levels (−5.52 to −5.55 eV). The best solar cells using DTS(TTPD)2 as an electron donor and [6,6]-phenyl-C61-butyric acid methyl ester (PC61BM) as an electron acceptor demonstrated...

  5. Zn(OTf)2 promoted rearrangement of 1,2-cyclopropanated sugars with amines: a convenient method for the synthesis of 3-polyhydroxyalkyl-substituted pyrrole derivatives.

    Science.gov (United States)

    Shen, Xudong; Xia, Jianhui; Liang, Peng; Ma, Xiaofeng; Jiao, Wei; Shao, Huawu

    2015-11-28

    A rearrangement reaction of 1,2-cyclopropanated sugars with alkylamines or arylamines promoted by Zn(OTf)2 is described. The method offers a series of 3-polyhydroxyalkyl-substituted pyrrole derivatives with multiple chiral centers in moderate to excellent yields. The epimerization is achieved by inverting the stereochemistry at the free hydroxyl group of the resulting pyrrole, which would give access to many more possible stereoisomers.

  6. Vinyl azides derived from allenes: thermolysis leading to multisubstituted 1,4-pyrazines and Mn(III)-catalyzed photochemical reaction leading to pyrroles.

    Science.gov (United States)

    Sajna, K V; Kumara Swamy, K C

    2012-10-05

    Thermolysis of phosphorus-based vinyl azides under solvent- and catalyst-free conditions furnished a new route for 1,4-pyrazines. A simple one-pot, Mn(III)-catalyzed photochemical route has been developed for multisubstituted pyrroles starting from allenes and 1,3-dicarbonyls via in situ-generated vinyl azides. The utility of new phosphorus-based pyrroles is also demonstrated in the Horner reaction. The structures of key products are unequivocally confirmed by X-ray crystallography.

  7. Comparative Analysis of the Antineoplastic Activity of C60 Fullerene with 5-Fluorouracil and Pyrrole Derivative In Vivo

    Science.gov (United States)

    Lynchak, O. V.; Prylutskyy, Yu I.; Rybalchenko, V. K.; Kyzyma, O. A.; Soloviov, D.; Kostjukov, V. V.; Evstigneev, M. P.; Ritter, U.; Scharff, P.

    2017-01-01

    The antitumor activity of pristine C60 fullerene aqueous solution (C60FAS) compared to 5-fluorouracil (5-FU) and pyrrole derivative 1-(4-Cl-benzyl)-3-Cl-4-(CF3-fenylamino)-1H-pyrrol-2.5-dione (MI-1) cytostatic drugs was investigated and analyzed in detail using the model of colorectal cancer induced by 1.2-dimethylhydrazine (DMH) in rats. The number, size, and location of the tumors were measured, and the pathology was examined. It was found that the number of tumors and total lesion area decreased significantly under the action of C60FAS and MI-1. Because these drugs have different mechanisms of action, their simultaneous administration can potentially increase the effectiveness and significantly reduce the side effects of antitumor therapy.

  8. Ethyl 5-cyano-4-[2-(2,4-dichlorophenoxyacetamido]-1-phenyl-1H-pyrrole-3-carboxylate

    Directory of Open Access Journals (Sweden)

    Jing Xu

    2009-08-01

    Full Text Available In the title compound, C22H17Cl2N3O4, the pyrrole ring and the 2,4-dichlorophenyl group form a dihedral angle of 8.14 (13°; the phenyl ring is twisted with respect to the pyrrole ring, forming a dihedral angle of 60.77 (14°. The C=O bond length is 1.213 (3 Å, indicating that the molecule is in the keto form, associated with a –CONH– group, and the amide group adopts the usual trans conformation. The molecule is stabilized by an intramolecular N—H...O hydrogen-bonding interaction. In the crystal, the stacked molecules exhibit intermolecular C—H...O and C—H...N hydrogen-bonding interactions.

  9. Preparation and enhanced electrochemical properties of nano-sulfur/poly(pyrrole-co-aniline) cathode material for lithium/sulfur batteries

    Energy Technology Data Exchange (ETDEWEB)

    Qiu Linlin [School of Materials Science and Engineering, Beihang University, Xueyuan Road, Haidian District, Beijing 100083 (China); Zhang Shichao, E-mail: csc@buaa.edu.c [School of Materials Science and Engineering, Beihang University, Xueyuan Road, Haidian District, Beijing 100083 (China); Zhang Lan; Sun, Mingming [School of Materials Science and Engineering, Beihang University, Xueyuan Road, Haidian District, Beijing 100083 (China); Wang Weikun [Military Power Sources Research and Development Center, Chemical Defense Institute, Beijing 100083 (China)

    2010-06-01

    Poly(pyrrole-co-aniline) (PPyA) copolymer nanofibers were prepared by chemical oxidation method with cetyltrimethyl ammonium chloride (CTAC) as template, and the nano-sulfur/poly(pyrrole-co-aniline) (S/PPyA) composite material in lithium batteries was achieved via co-heating the mixture of PPyA and sublimed sulfur at 160 deg. C for 24 h. The component and structure of the materials were characterized by FTIR, Raman, XRD, and SEM. PPyA with nanofiber network structure was employed as a conductive matrix, adsorbing agent and firm reaction chamber for the sulfur cathode materials. The nano-dispersed composite exhibited a specific capacity up to 1285 mAh g{sup -1} in the initial cycle and remained 866 mAh g{sup -1} after 40 cycles.

  10. CHANGES OF STRUCTURE AND PROPERTIES OF POLY (ETHYLENE TEREPHTHALATE)CAUSED BY IN-SITU POLYMERIZATION OF PYRROLE

    Institute of Scientific and Technical Information of China (English)

    HE Jiasong; FENG Zhihai

    1991-01-01

    Conductive polymer composites based on crystalline polymer matrix have been prepared by using an in-situ polymerization process of pyrrole in amorphous poly (ethylene terephthalate) (PET) film.The DSC and WAXD measurement and SEM observation show that liquid-induced crystallization of PET matrix has occurred during the preparation of composite films. Depending upon the equilibrium degree of swelling and crystallinity, the limited depth of penetration of pyrrole molecules results in a skin-core structure of the composite film. The skin layer containing charge transfer intercalated polypyrrole has a surface resistance of 3.5 × 104 Ω. Rigid and heat-resistant polypyrrole molecules formed in PET film increase the tensile modulus and, especially, the rigidity of PET at elevated temperatures. However, they decrease the tensile strength and elongation at break, and impair the thermal ductility of PET.

  11. Bandgap Engineering in π-Extended Pyrroles. A Modular Approach to Electron-Deficient Chromophores with Multi-Redox Activity.

    Science.gov (United States)

    Zhylitskaya, Halina; Cybińska, Joanna; Chmielewski, Piotr; Lis, Tadeusz; Stępień, Marcin

    2016-09-07

    A family of bandgap-tunable pyrroles structurally related to rylene dyes was computationally designed and prepared using robust, easily scalable chemistry. These pyrroles show highly variable fluorescence properties and can be used as building blocks for the synthesis of electron-deficient oligopyrroles. The latter application is demonstrated through the development of π-extended porphyrins containing naphthalenediamide or naphthalenediimide units. These new macrocycles exhibit simultaneously tunable visible and near-IR absorptions, an ability to accept up to 8 electrons via electrochemical reduction, and high internal molecular free volumes. When chemically reduced under inert conditions, the most electron-deficient of these macrocycles revealed reversible formation of eight charged states, characterized by remarkably red-shifted optical absorptions, extending beyond 2200 nm. Such features make these oligopyrroles of interest as functional chromophores, charge-storage materials, and tectons for crystal engineering.

  12. SPECTROSCOPIC STUDY OF EFFECTS OF TETRAALKYLAMMONIUM CATIONS ON F--SENSING PROPERTIES OF CALIX[4]PYRROLE BORADIAZAINDACENE DYE

    Directory of Open Access Journals (Sweden)

    Yongjun Lv

    Full Text Available A novel meso-tetracyclohexylcalix[4]pyrrole-based boradiazaindacene dye 3 was synthesized and characterized. F--binding properties of the dye in the presence of tetrabutylammonium (TBA+, tetraethylammonium (TEA+, and tetramethylammonium (TMA+ counter ions were investigated by UV-Vis, fluorescence, and NMR spectroscopies. Dye 3 displayed various degrees of absorption red shift, fluorescence quenching, and downfield shifts of NH signals for the three fluoride salts. The association constants of these salts mainly depend on cation size effects and ion-pairing effects and were in the order KTMA+ > KTEA+ > KTBA+. Thus, we speculate that both F- and tetraalkylammonium cations are concomitantly located above and below a bowl-shaped calix[4]pyrrole cup in an ion-paired complex, respectively.

  13. Synthesis and spectroscopic characterization of pyrrole-2,3-diones and their following reactions with 1,2-aromatic diamines

    Directory of Open Access Journals (Sweden)

    İrfan Koca

    2012-01-01

    Full Text Available 4-aroyl-5-aryl-2,3-furandiones and N,N-dialkyl urea combine with loss of water yielding the pyrrole-2,3-dione derivatives in moderate yields (47-68%. Then, these compounds were converted into 2(1H-quinoxalinones with various 1,2-phenylenediamines. The structures and characterizations of the synthesized compounds were established by the 1H- and 13C-NMR, IR and elemental analysis.

  14. Cation-π interaction of the univalent silver cation with meso-octamethylcalix[4]pyrrole: Experimental and theoretical study

    Science.gov (United States)

    Polášek, Miroslav; Kvíčala, Jaroslav; Makrlík, Emanuel; Křížová, Věra; Vaňura, Petr

    2017-02-01

    By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent silver cation Ag+ forms with meso-octamethylcalix[4]pyrrole (abbrev. 1) the cationic complex species 1·Ag+. Further, applying quantum chemical DFT calculations, four different conformations of the resulting complex 1·Ag+ were derived. It means that under the present experimental conditions, this ligand 1 can be considered as a macrocyclic receptor for the silver cation.

  15. Tetraaryl-, Pentaaryl-, and Hexaaryl-1,4-dihydropyrrolo 3,2-b pyrroles: Synthesis and Optical Properties

    DEFF Research Database (Denmark)

    Krzeszewski, M.; Thorsted, B.; Brewer, J.

    2014-01-01

    examination of various reaction parameters (solvent, acid, temperature) p-toluenesulfonic acid was identified as the crucial catalyst. As a result, 1,4-dihydropyrrolo[3,2-b]pyrroles were obtained in the highest yields reported to date. The scope and limitation studies showed that this new method...... in the near-IR region were surprisingly high (hundreds of GM), given the limited conjugation in these propeller-shaped dyes....

  16. Visible-light-induced formal [3+2] cycloaddition for pyrrole synthesis under metal-free conditions.

    Science.gov (United States)

    Xuan, Jun; Xia, Xu-Dong; Zeng, Ting-Ting; Feng, Zhu-Jia; Chen, Jia-Rong; Lu, Liang-Qiu; Xiao, Wen-Jing

    2014-05-26

    A photocatalytic formal [3+2] cycloaddition of 2H-azirines with alkynes has been achieved under irradiation by visible light in the presence of organic dye photocatalysts. This transformation provides efficient access to highly functionalized pyrroles in good yields and has been applied to the synthesis of drug analogues. A primary trial of photocascade catalysis merging energy transfer and redox neutral reactions was shown to be successful. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Pyrrole PMOs, incorporating new N-heterocyclic compounds on an ethene-PMO through Diels–Alder reactions

    Energy Technology Data Exchange (ETDEWEB)

    Esquivel, Dolores; De Canck, Els [Center for Ordered Materials, Organometallics and Catalysis, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281-S3, 9000 Ghent (Belgium); Jiménez-Sanchidrián, César [Department of Organic Chemistry, Nanochemistry and Fine Chemistry Research Institute (IUIQFN), Faculty of Sciences, University of Córdoba, Campus de Rabanales, Marie Curie Building, Ctra. Nnal. IV, km 396, 14071 Córdoba (Spain); Romero-Salguero, Francisco J., E-mail: qo2rosaf@uco.es [Department of Organic Chemistry, Nanochemistry and Fine Chemistry Research Institute (IUIQFN), Faculty of Sciences, University of Córdoba, Campus de Rabanales, Marie Curie Building, Ctra. Nnal. IV, km 396, 14071 Córdoba (Spain); Van Der Voort, Pascal, E-mail: pascal.vandervoort@ugent.be [Center for Ordered Materials, Organometallics and Catalysis, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281-S3, 9000 Ghent (Belgium)

    2014-11-14

    The ethenylene bridges on the walls of an ethenylene-bridged periodic mesoporous organosilica were successfully modified with a variety of pyrrole derivatives – pyrrole, methylpyrrole, dimethylpyrrole, trimethylpyrrole and 1-phenylpyrrole – through Diels–Alder reactions. X-ray diffraction measurements and N{sub 2} adsorption–desorption analysis confirmed the preservation of the ordering and mesoporosity of the parent material as well as the decoration of the pores with the surface Diels–Alder adducts. Moreover, other techniques such as DRIFT, {sup 13}C and {sup 29}Si nuclear magnetic resonances revealed the formation of the surface N-heterocyclic compounds at the parent ethenylene sites. - Highlights: • Chemical modification of the double bonds on an ethene-PMO through the Diels–Alder reaction. • A family of pyrrole derivatives act as dienes in the Diels–Alder reaction. • Well-ordering and mesoporosity are retained after the post-functionalization. • N-containing compounds on the surface of ethene-PMO are present after the Diels–Alder reaction.

  18. Synthetic, structural and biological studies of organosilicon(IV complexes of Schiff bases derived from pyrrole-2-carboxaldehyde

    Directory of Open Access Journals (Sweden)

    KIRAN SING

    2010-07-01

    Full Text Available Selected new organosilicon(IV complexes having the general formula R2SiCl[L] and R2Si[L] 2 were synthesized by the reactions of Me2SiCl2 with Schiff bases (5-mercapto-4-[(1H-pyrrol-2ylmethyleneamino]-s-triazole, 5-mercapto-3-methyl-4-[(1H-pyrrol-2ylmethyleneamino]-s-triazole and 3-ethyl-5-mercapto-4-[(1H-pyrrol-2ylmethyleneamino]-s-triazole in 1:1 and 1:2 molar ratios. All of the compounds were characterized by elemental analysis, molar conductance, and IR, UV, 1H-, 13C- and 29Si-NMR spectral studies. All the spectral data suggest an involvement with an azomethine nitrogen in coordination to the central silicon atom. With the help of above-mentioned spectral studies, penta and hexacoordinated environments around the central silicon atoms in the 1:1 and 1:2 complexes, respectively, are proposed. Finally, the free ligands and their metal complexes were tested in vitro against some pathogenic bacteria and fungi to assess their antimicrobial properties.

  19. Synthesis and Crystal Structure of 3-(Pyrrole-2'-carboxamido)propanoic Acid·(1/2)H2O

    Institute of Scientific and Technical Information of China (English)

    ZENG Xiang-Chao; XU Shi-Hai; GU Jian; LIU Po-Run

    2005-01-01

    3-(Pyrrole-2'-carboxamido)propanoic acid I has been synthesized from the reaction of β-alanine methyl ester with 2-trichloroacetylpyrrole followed by saponifying and acidating in 85.4% yield, and the crystal structure of 3-(pyrrole-2'-carboxamido)propanoic acid· (1/2)H2O (C8H11N2O3.5, Mr = 191.19) was obtained and determined by X-ray diffraction method. The crystal is of monoclinic, space group C2/c with a = 19.010(4), b = 8.3515(17), c = 13.788(3) (A), β = 125.88(3)°, V = 1773.6(6) (A)3, Z = 8, Dc = 1.432 g/cm3, λ = 0.71073 (A), μ-MoKα) = 0.114 mm-1 and F(000) = 768. The structure was refined to R = 0.0354 and wR = 0.0942 for 1642 observed reflections with I > 2σ(I). It is revealed that the title compound has one pyrrole ring and one propionic acid subchain linked by an amido bond at C(4), and there are 8 molecules of com- pound I and 4 crystal water molecules in each unit cell. The supramolecular layers are stabilized by the hydrogen bonds of N(2) H…O(2), N(1) H…O(4), O(4) H(1W)…O(2) and O(3) H…O(1).

  20. Characterization of electrogenerated polypyrrole-benzophenone films coated on poly(pyrrole-methyl metacrylate) optic-conductive fibers.

    Science.gov (United States)

    Abu-Rabeah, Khalil; Atias, Danit; Herrmann, Sebastien; Frenkel, Julia; Tavor, Dorith; Cosnier, Serge; Marks, Robert S

    2009-09-01

    A conductive surface was created for the development of a biosensing platform via chemical polymerization of pyrrole onto the surface of poly(methyl methacrylate) (PMMA) fibers, with a subsequent electrogeneration of a photoactive linker pyrrole-benzophenone (PyBz) monomer on the fiber surface. Irradiation of the benzophenone groups embedded in the polypyrrole (Ppy) films by UV (350 nm) formed active radicals, allowing covalent attachment of the desired biomaterials. Characterization and optimization of this platform were carried out, with the platform showing conductive, stable, thin, controllable, and light-transmissible film features. Various parameters such as time deposition, process temperature, and activator plus pyrrole monomer concentrations were examined in the study. The morphology and permeability of the optic-fiber PMMA fibers were investigated to examine mass transfer ability. Cyclic voltammetry and amperometry techniques were applied to characterize the electrical features of the surface and charge transfer. The platform potential was then demonstrated by the construction of both amperometric and optical biosensors.

  1. Calix[4]pyrrole derivative: recognition of fluoride and mercury ions and extracting properties of the receptor-based new material.

    Science.gov (United States)

    de Namor, Angela F Danil; Khalife, Rasha

    2008-12-11

    A calix[4]pyrrole derivative, namely, meso-tetramethyl tetrakis (4-phenoxy methyl ketone) calix[4]pyrrole, 1, was synthesized and structurally (1H NMR) and thermodynamically characterized. The complexing properties of this receptor with a wide variety of anions and cations in dipolar aprotic media (acetonitrile, propylene carbonate, and dimethyl sulfoxide) were investigated through 1H NMR and conductance studies. The former technique was used to assess whether or not complexation occurs and if so to identify the active sites of interaction of 1 with ions. The composition of the complexes was established by conductance measurements. It was found that in dipolar aprotic solvents, 1 interacts only with two polluting ions (fluoride and mercury). The complexation thermodynamics of 1 and these ions in these solvents is reported. The medium effect on the binding process involving the fluoride ion is discussed taking into account the solvation properties of reactants and the product. Complexes of moderate stability are found. Given that this is an important factor to consider for the recycling of the loaded material in extraction processes, 1 was treated with formaldehyde in basic medium leading to the production of a calix[4]pyrrole based material able to extract fluoride and mercury (II) ions from water. Thus the optimum conditions for the extraction of these ions from aqueous solutions were established. The material is easily recyclable using an organic acid. Final conclusions are given.

  2. Evaluation of molecular assembly, spectroscopic interpretation, intra-/inter molecular hydrogen bonding and chemical reactivity of two pyrrole precursors

    Science.gov (United States)

    Rawat, Poonam; Singh, R. N.

    2014-10-01

    This paper describes the evaluation of conformational, spectroscopic, hydrogen bonding and chemical reactivity of pyrrole precursor: ethyl 3,5 dimethyl-1H-pyrrole-2-carboxylate (EDPC) and ethyl 3,4-dimethyl-4-acetyl-1H-pyrrole-2-carboxylate (EDAPC) for the convenient characterization, synthetic usefulness and comparative evaluations. All experimental spectral values of 1H NMR, UV-Vis and FT-IR spectra coincide well with calculated values by DFT. The orbital interactions in EDPC and EDAPC are found to lengthen their Nsbnd H and Cdbnd O bonds and lowers their vibrational frequencies (red shift) resulting to dimer formation. The QTAIM and NBO analyses provide the strength of interactions and charge transfer in the hydrogen bonding unit and stability of dimers. The binding energy of EDPC and EDPAC dimer are found to be 9.92, 10.22 kcal/mol, respectively. In EDPAC and EDPC dimer, hyperconjugative interactions between monomer units is due to n1(O) → σ*(Nsbnd H) that stabilize the molecule up to 9.7 and 9.3 kcal/mol, respectively. On evaluation of molecular electrostatic potential (MEP) and electronic descriptors for EDPC it has been found that it is a good precursor for synthesis of formyl and acetyl derivatives whereas EDAPC has been found to be a good precursor for synthesis of schiff base, hydrazones, hydrazide-hydrazones and chalcones.

  3. Enteroenteroanastomosis near adjacent ileocecal valve in infants

    Institute of Scientific and Technical Information of China (English)

    Wei-Wei Jiang; Xiao-Qun Xu; Qi-Ming Geng; Jie Zhang; Huan Chen; Xiao-Feng Lv; Chang-Gui Lu

    2012-01-01

    AIM:To investigate the feasibility and the effectiveness of ileoileostomy in the region adjacent to the ileocecal valve,which can retain the ileocecal valve in infants.METHODS:This is a retrospective review of 48 patients who underwent ileoileostomy in the region adjacent to the ileocecal valve (group 1) and 34 patients who underwent ileocecal resections and ileotransversanastomosis (group 2).Patients were monitored for the time to flatus,resumption of eating,length of hospital stay after surgery,serum total bile acid,vitamin B12 and postoperative complications.RESULTS:The time to flatus,time until resumption of eating and post-operative length of hospital stay showed no statistically significant differences between the two groups.Serum total bile acid and vitamin B12 were not significantly different between the two groups at post-operative day 1 and day 3,but were significantly decreased at 1 wk after operation in group 2.None of the patients died or suffered from stomal leak in these two groups.However,the incidence of diarrhea,intestinal infection,disturbance of acid-base balance and water-electrolytes in group 1 was lower than in group 2.CONCLUSION:Ileoileostomy in the region adjacent to the ileocecal valve is safe and results in fewer complications than ileotransversanastomosis in infants.

  4. Adjacent Segment Pathology after Anterior Cervical Fusion.

    Science.gov (United States)

    Chung, Jae Yoon; Park, Jong-Beom; Seo, Hyoung-Yeon; Kim, Sung Kyu

    2016-06-01

    Anterior cervical fusion has become a standard of care for numerous pathologic conditions of the cervical spine. However, subsequent development of clinically significant disc disease at levels adjacent to fused discs is a serious long-term complication of this procedure. As more patients live longer after surgery, it is foreseeable that adjacent segment pathology (ASP) will develop in increasing numbers of patients. Also, ASP has been studied more intensively with the recent popularity of motion preservation technologies like total disc arthroplasty. The true nature and scope of ASP remains poorly understood. The etiology of ASP is most likely multifactorial. Various factors including altered biomechanical stresses, surgical disruption of soft tissue and the natural history of cervical disc disease contribute to the development of ASP. General factors associated with disc degeneration including gender, age, smoking and sports may play a role in the development of ASP. Postoperative sagittal alignment and type of surgery are also considered potential causes of ASP. Therefore, a spine surgeon must be particularly careful to avoid unnecessary disruption of the musculoligamentous structures, reduced risk of direct injury to the disc during dissection and maintain a safe margin between the plate edge and adjacent vertebrae during anterior cervical fusion.

  5. Enteroenteroanastomosis near adjacent ileocecal valve in infants

    Science.gov (United States)

    Jiang, Wei-Wei; Xu, Xiao-Qun; Geng, Qi-Ming; Zhang, Jie; Chen, Huan; Lv, Xiao-Feng; Lu, Chang-Gui; Tang, Wei-Bing

    2012-01-01

    AIM: To investigate the feasibility and the effectiveness of ileoileostomy in the region adjacent to the ileocecal valve, which can retain the ileocecal valve in infants. METHODS: This is a retrospective review of 48 patients who underwent ileoileostomy in the region adjacent to the ileocecal valve (group 1) and 34 patients who underwent ileocecal resections and ileotransversanastomosis (group 2). Patients were monitored for the time to flatus, resumption of eating, length of hospital stay after surgery, serum total bile acid, vitamin B12 and postoperative complications. RESULTS: The time to flatus, time until resumption of eating and post-operative length of hospital stay showed no statistically significant differences between the two groups. Serum total bile acid and vitamin B12 were not significantly different between the two groups at post-operative day 1 and day 3, but were significantly decreased at 1 wk after operation in group 2. None of the patients died or suffered from stomal leak in these two groups. However, the incidence of diarrhea, intestinal infection, disturbance of acid-base balance and water-electrolytes in group 1 was lower than in group 2. CONCLUSION: Ileoileostomy in the region adjacent to the ileocecal valve is safe and results in fewer complications than ileotransversanastomosis in infants. PMID:23326139

  6. [Atmospheric adjacency effect correction of ETM images].

    Science.gov (United States)

    Liu, Cheng-yu; Chen, Chun; Zhang, Shu-qing; Gao, Ji-yue

    2010-09-01

    It is an important precondition to retrieve the ground surface reflectance exactly for improving the subsequent product of remote sensing images and the quantitative application of remote sensing. However, because the electromagnetic wave is scattered by the atmosphere during its transmission from the ground surface to the sensor, the electromagnetic wave signal of the target received by the sensor contained the signal of the background. The adjacency effect emerges. Because of the adjacency effect, the remote sensing images become blurry, and their contrast reduces. So the ground surface reflectance retrieved from the remote sensing images is also inaccurate. Finally, the quality of subsequent product of remote sensing images and the accuracy of quantitative application of remote sensing might decrease. In the present paper, according to the radiative transfer equation, the atmospheric adjacency effect correction experiment of ETM images was carried out by using the point spread function method. The result of the experiment indicated that the contrast of the corrected ETM images increased, and the ground surface reflectance retrieved from those images was more accurate.

  7. Configuration optimization of dampers for adjacent buildings under seismic excitations

    Science.gov (United States)

    Bigdeli, Kasra; Hare, Warren; Tesfamariam, Solomon

    2012-12-01

    Passive coupling of adjacent structures is known to be an effective method to reduce undesirable vibrations and structural pounding effects. Past results have shown that reducing the number of dampers can considerably decrease the cost of implementation and does not significantly decrease the efficiency of the system. The main objective of this study was to find the optimal arrangement of a limited number of dampers to minimize interstorey drift. Five approaches to solving the resulting bi-level optimization problem are introduced and examined (exhaustive search, inserting dampers, inserting floors, locations of maximum relative velocity and a genetic algorithm) and the numerical efficiency of each method is examined. The results reveal that the inserting damper method is the most efficient and reliable method, particularly for tall structures. It was also found that increasing the number of dampers does not necessarily increase the efficiency of the system. In fact, increasing the number of dampers can exacerbate the dynamic response of the system.

  8. Spiroheterocyclization of Methyl 1-Aryl-3-cinnamoyl-4,5-dioxo-4,5-dihydro-1H-pyrrole-2-carboxylates by the Action of 3-(Arylamino-1H-inden-1-ones

    Directory of Open Access Journals (Sweden)

    Аndrey N. Maslivets

    2012-11-01

    Full Text Available Methyl 1-aryl-3-cinnamoyl-4,5-dioxo-4,5-dihydro-1H-pyrrole-2-carboxylates interact with 3-(arylamino-1H-inden-1-ones to give the corresponding 1,1'-diaryl-3'-cinnamoyl-4'-hydroxy-1H-spiro[indeno[1,2-b]pyrrole-3,2'-pyrrole]-2,4,5'(1'H-triones in good yields.

  9. Palladium complexes of pyrrole-2-aldehyde thiosemicarbazone: Synthesis, structure and spectral properties

    Indian Academy of Sciences (India)

    Piyali Paul; Samaresh Bhattacharya

    2014-09-01

    Reaction of pyrrole-2-aldehyde thiosemicarbazone (abbreviated as H2L, where H2 stands for the two potentially dissociable protons) with [Pd(PPh3)2Cl2] in ethanol in the presence of NEt3 afforded two complexes, [Pd(PPh3)(HLNS)Cl] and [Pd(PPh3)(LNNS)], where the thiosemicarbazone ligand is coordinated to the metal centre respectively as monoanionic N,S-donor (depicted by HLNS) and dianionic N,N,S-donor (depicted by LNNS). Similar reaction with Na2[PdCl4] afforded a bis-complex, [Pd(HLNS)2]. Crystal structures of all the three complexes have been determined.With reference to the structure of the uncoordinated thiosemicarbazone (H2L), the N,S-coordinationmode observed in [Pd(PPh3)(HLNS)Cl] and [Pd(HLNS)2] is associated with a geometrical change around the imine bond.While the N,N,S-mode of binding observed in [Pd(PPh3)(LNNS)] takes place without any such geometrical change. All three complexes display intense absorptions in the visible and ultraviolet regions, which have been analyzed by TDDFT method.

  10. Efficient Synthesis of Peptide and Protein Functionalized Pyrrole-Imidazole Polyamides Using Native Chemical Ligation

    Directory of Open Access Journals (Sweden)

    Brian M. G. Janssen

    2015-06-01

    Full Text Available The advancement of DNA-based bionanotechnology requires efficient strategies to functionalize DNA nanostructures in a specific manner with other biomolecules, most importantly peptides and proteins. Common DNA-functionalization methods rely on laborious and covalent conjugation between DNA and proteins or peptides. Pyrrole-imidazole (Py–Im polyamides, based on natural minor groove DNA-binding small molecules, can bind to DNA in a sequence specific fashion. In this study, we explore the use of Py–Im polyamides for addressing proteins and peptides to DNA in a sequence specific and non-covalent manner. A generic synthetic approach based on native chemical ligation was established that allows efficient conjugation of both peptides and recombinant proteins to Py–Im polyamides. The effect of Py–Im polyamide conjugation on DNA binding was investigated by Surface Plasmon Resonance (SPR. Although the synthesis of different protein-Py–Im-polyamide conjugates was successful, attenuation of DNA affinity was observed, in particular for the protein-Py–Im-polyamide conjugates. The practical use of protein-Py–Im-polyamide conjugates for addressing DNA structures in an orthogonal but non-covalent manner, therefore, remains to be established.

  11. Crystal structures of unsymmetrically mixed β-pyrrole substituted nickel(II)-meso-tetraphenylporphyrins

    Indian Academy of Sciences (India)

    BHYRAPPA PUTTAIAH; VELKANNAN VEERAPANDIAN; SARANGI UJWAL KUMAR

    2016-07-01

    Crystal structures of solvated unsymmetrically substituted meso-tetraphenylporphyrins, 2,3,12,13, 17-pentachloro-5,7,8,10,15,18,20-hepta-phenylporphyrin, H₂TPP(Ph)₃(Cl)₅, 1 and its nickel(II), NiTPP(Ph)₃(Cl)₅, 2 were determined by single crystal XRD analysis. In addition, a new unsymmetricallysubstituted porphyrin, 2,3,12,13,17-pentacyano-5,7,8,10,15,18,20-heptaphenyl-porphinato nickel(II) complex, NiTPP(Ph)₃(CN)₅, 3 complex was synthesized and its solvated structure was examined by crystallography. These porphyrins exhibited dramatic nonplanar conformation of the macrocycle as evidenced from the averagedisplacement of the β-pyrrole carbon (±ΔCβ ) from the mean plane of the porphyrin ring and the trend in nonplanarity varies in the order: 2 (1.189(5) Å) > 1 (1.036(6) Å) > 3 (0.895(6) Å). The normal-coordinate structural decomposition analysis of these structures revealed mainly saddle distortion of the macrocycle combined with small degree of ruffled or domed distortions. The Hirshfeld surface analysis of structures 1-3 revealed solvate dependent intermolecular contacts with varying degree of H. . .H (43–49%), C. . .H (17–19%), H. . .Cl (25–30%) and N. . .H (~19%) contact contributions.

  12. Evaluation of the pyrrole insecticide chlorfenapyr against pyrethroid resistant and susceptible Anopheles funestus (Diptera: Culicidae).

    Science.gov (United States)

    Oliver, S V; Kaiser, M L; Wood, O R; Coetzee, M; Rowland, M; Brooke, B D

    2010-01-01

    To evaluate the pyrrole insecticide chlorfenapyr, which has a novel non-neurotoxic mode of action and is a promising alternative to conventional adulticides, against Anopheles funestus. The toxicity of a range of concentrations of chlorfenapyr against pyrethroid resistant and susceptible laboratory reared southern African An. funestus was assessed using standard WHO protocols and analysed using probit analysis. The pyrethroid resistant strain showed consistently higher LD50 and LD95 values compared to the susceptible strain, but these differences were not statistically significant and the magnitude was twofold at most. The LD50 values recorded for An. funestus are approximately three-fold higher than those reported elsewhere for other species of anopheline. Monooxygenase based pyrethroid resistance in An. funestus does not influence the toxic effect of chlorfenapyr. It is unlikely that such a small decrease in susceptibility of An. funestus to chlorfenapyr relative to other anophelines would have any operational implications. Chlorfenapyr is an important addition to insecticides available for malaria vector control, and could be used as a resistance management tool to either circumvent or slow the development of resistance.

  13. Efficient Synthesis of Peptide and Protein Functionalized Pyrrole-Imidazole Polyamides Using Native Chemical Ligation.

    Science.gov (United States)

    Janssen, Brian M G; van Ommeren, Sven P F I; Merkx, Maarten

    2015-06-04

    The advancement of DNA-based bionanotechnology requires efficient strategies to functionalize DNA nanostructures in a specific manner with other biomolecules, most importantly peptides and proteins. Common DNA-functionalization methods rely on laborious and covalent conjugation between DNA and proteins or peptides. Pyrrole-imidazole (Py-Im) polyamides, based on natural minor groove DNA-binding small molecules, can bind to DNA in a sequence specific fashion. In this study, we explore the use of Py-Im polyamides for addressing proteins and peptides to DNA in a sequence specific and non-covalent manner. A generic synthetic approach based on native chemical ligation was established that allows efficient conjugation of both peptides and recombinant proteins to Py-Im polyamides. The effect of Py-Im polyamide conjugation on DNA binding was investigated by Surface Plasmon Resonance (SPR). Although the synthesis of different protein-Py-Im-polyamide conjugates was successful, attenuation of DNA affinity was observed, in particular for the protein-Py-Im-polyamide conjugates. The practical use of protein-Py-Im-polyamide conjugates for addressing DNA structures in an orthogonal but non-covalent manner, therefore, remains to be established.

  14. Flexible electrochemical capacitors based on polypyrrole/carbon fibers via chemical polymerization of pyrrole vapor

    Science.gov (United States)

    Yuan, Wei; Han, Gaoyi; Xiao, Yaoming; Chang, Yunzhen; Liu, Cuixian; Li, Miaoyu; Li, Yanping; Zhang, Ying

    2016-07-01

    Polypyrrole (PPy) has been deposited on the carbon fibers (CFs) via chemical oxidation of monomer vapor strategy, during which FeCl3·6H2O in acetonitrile adsorbed on CFs acts as oxidant to polymerize the pyrrole vapor. The morphologies and capacitive properties of the PPy deposited on CFs (PPy/CFs) are strongly influenced by the concentration of oxidant used in the process. The assembled flexible capacitors by using PPy/CFs as electrodes and LiCl/polyvinyl alcohol as gel electrolyte have been evaluated by cyclic voltammetry, galvanostatic charge/discharge and electrochemical impedance spectroscopy. The results show that the composites of PPy/CFs prepared by using 350 mg mL-1 FeCl3·6H2O as oxidant (PPy/CFs-350) exhibit relatively higher specific capacitance and good rate capability. Compared with PPy/CFs prepared by electrochemical deposition (retaining 5% of the initial capacitance), the PPy/CFs prepared by chemically polymerizing monomer vapor shows excellent stability (retaining 85% of initial capacitance after 5000 cycles). Furthermore, cells fabricated by PPy/CFs show a fairly good performance under various bending states, three cells of PPy/CFs-350 connected in series can light up a light emitting diode with a voltage threshold of about 2.5 V for approximate 10 min after being charged for about 3 min, revealing the potential of the cells' practical applications.

  15. Molecular design and performance prediction of poly-dinitroamino pyrrole compounds as energetic materials

    Indian Academy of Sciences (India)

    MEI LI; FENG-MIN WU; HANG XU

    2017-01-01

    To identify superior and safe energetic materials, eighteen poly-dinitroamino pyrrole derivatives were studied at the B3LYP/6-311G** level of density functional theory (DFT). The isodesmic reactions were employed to calculate the heats of formation (HOFs) for these compounds. The detonation velocity (D) and pressure (P) were evaluated using the Kamlet-Jacobs equations. Results indicate that –N(NO₂)₂ group is an effective substituent for enhancing the detonation performance since most of the molecules have larger energy density than RDX (1,3,5-trinitro-1,3,5-triazinane), and a few molecules, C1(N-R) - D3(N-R), with D ranging from 8.55 to 9.04 km s−1 and P ranging from 35.53 to 40.36 GPa outperform RDX (D = 8.75 km s⁻¹ and P = 34.00 GPa). The calculated bond dissociation energy (BDE) revealed that the new compounds exhibit good thermal stability and meet the requirements of energetic materials. Besides, the N-NO₂ bond on the side chain was found to be the trigger bond during decomposition. The characteristic height (h₅₀) of the compound was calculated, and thirteen compounds exhibited lower sensitivity than CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane).

  16. Regularity extraction from non-adjacent sounds

    Directory of Open Access Journals (Sweden)

    Alexandra eBendixen

    2012-05-01

    Full Text Available The regular behavior of sound sources helps us to make sense of the auditory environment. Regular patterns may, for instance, convey information on the identity of a sound source (such as the acoustic signature of a train moving on the rails. Yet typically, this signature overlaps in time with signals emitted from other sound sources. It is generally assumed that auditory regularity extraction cannot operate upon this mixture of signals because it only finds regularities between adjacent sounds. In this view, the auditory environment would be grouped into separate entities by means of readily available acoustic cues such as separation in frequency and location. Regularity extraction processes would then operate upon the resulting groups. Our new experimental evidence challenges this view. We presented two interleaved sound sequences which overlapped in frequency range and shared all acoustic parameters. The sequences only differed in their underlying regular patterns. We inserted deviants into one of the sequences to probe whether the regularity was extracted. In the first experiment, we found that these deviants elicited the mismatch negativity (MMN component. Thus the auditory system was able to find the regularity between the non-adjacent sounds. Regularity extraction was not influenced by sequence cohesiveness as manipulated by the relative duration of tones and silent inter-tone-intervals. In the second experiment, we showed that a regularity connecting non-adjacent sounds was discovered only when the intervening sequence also contained a regular pattern, but not when the intervening sounds were randomly varying. This suggests that separate regular patterns are available to the auditory system as a cue for identifying signals coming from distinct sound sources. Thus auditory regularity extraction is not necessarily confined to a processing stage after initial sound grouping, but may precede grouping when other acoustic cues are unavailable.

  17. Adjacent-level arthroplasty following cervical fusion.

    Science.gov (United States)

    Rajakumar, Deshpande V; Hari, Akshay; Krishna, Murali; Konar, Subhas; Sharma, Ankit

    2017-02-01

    OBJECTIVE Adjacent-level disc degeneration following cervical fusion has been well reported. This condition poses a major treatment dilemma when it becomes symptomatic. The potential application of cervical arthroplasty to preserve motion in the affected segment is not well documented, with few studies in the literature. The authors present their initial experience of analyzing clinical and radiological results in such patients who were treated with arthroplasty for new or persistent arm and/or neck symptoms related to neural compression due to adjacent-segment disease after anterior cervical discectomy and fusion (ACDF). METHODS During a 5-year period, 11 patients who had undergone ACDF anterior cervical discectomy and fusion (ACDF) and subsequently developed recurrent neck or arm pain related to adjacent-level cervical disc disease were treated with cervical arthroplasty at the authors' institution. A total of 15 devices were implanted (range of treated levels per patient: 1-3). Clinical evaluation was performed both before and after surgery, using a visual analog scale (VAS) for pain and the Neck Disability Index (NDI). Radiological outcomes were analyzed using pre- and postoperative flexion/extension lateral radiographs measuring Cobb angle (overall C2-7 sagittal alignment), functional spinal unit (FSU) angle, and range of motion (ROM). RESULTS There were no major perioperative complications or device-related failures. Statistically significant results, obtained in all cases, were reflected by an improvement in VAS scores for neck/arm pain and NDI scores for neck pain. Radiologically, statistically significant increases in the overall lordosis (as measured by Cobb angle) and ROM at the treated disc level were observed. Three patients were lost to follow-up within the first year after arthroplasty. In the remaining 8 cases, the duration of follow-up ranged from 1 to 3 years. None of these 8 patients required surgery for the same vertebral level during the follow

  18. Distributed coupling high efficiency linear accelerator

    Science.gov (United States)

    Tantawi, Sami G.; Neilson, Jeffrey

    2016-07-19

    A microwave circuit for a linear accelerator includes multiple monolithic metallic cell plates stacked upon each other so that the beam axis passes vertically through a central acceleration cavity of each plate. Each plate has a directional coupler with coupling arms. A first coupling slot couples the directional coupler to an adjacent directional coupler of an adjacent cell plate, and a second coupling slot couples the directional coupler to the central acceleration cavity. Each directional coupler also has an iris protrusion spaced from corners joining the arms, a convex rounded corner at a first corner joining the arms, and a corner protrusion at a second corner joining the arms.

  19. One-pot Green Synthesis of Pyrrole Derivatives Catalyzed by Nano Sulfated Zirconia as a Solid Acid Catalyst%One-pot Green Synthesis of Pyrrole Derivatives Catalyzed by Nano Sulfated Zirconia as a Solid Acid Catalyst

    Institute of Scientific and Technical Information of China (English)

    Teimouri, Abbas; Chermahini, Alireza Najafi

    2012-01-01

    A new and efficient method for the preparation of N-substituted pyrroles from one-pot Paal-Knorr condensation has been accomplished using nano-crystalline sulfated zirconia (SZ) as the catalyst in ethanol at moderate temperature. This new protocol has the advantages of easy availability, stability, reusability and eco-friendliness of the catalyst, high to excellent yields, simple experimental and work-up procedure. The synthesized compounds were confirmed through spectral characterization using IR, 1H NMR, 13C NMR and mass spectra.

  20. Depth distribution of Moho and tectonic framework in eastern Asian continent and its adjacent ocean areas

    Institute of Scientific and Technical Information of China (English)

    TENG; Jiwen; (滕吉文); ZENG; Rongsheng; (曾融生); YAN; Yafen; (闫雅芬); ZHANG; Hui; (张慧)

    2003-01-01

    With the results of interpretation of seismic sounding profiles acquired in the past 30 years in the continent of China and its adjacent countries andocean regions, such as Russia, Kazakhstan, Japan, India, Pakistan, Philippine ocean basin, Pacific and Indian Ocean, we compiled a 2D Moho distribution map forthe continent and its adjacent areas of eastern Asia. From the features of depth distribution and undulation of Moho, it is suggested that the eastern Asian region can be divided into 18 gradient belts with different sizes, 18 crustal blocks, 20 sediment basins and depression zones. The depth of Moho varies smoothly in each block, while the boundary (separating different blocks) delineates the abrupt variation of Moho depth. Then, some subjects,such as oregen and sediment basin, fault system and rift, plate boundary, ocean-continent coupling and tectonic framework, are discussed based on the distribution gradient belts and block partition features of Moho depth in the eastern Asia and its adjacent regions.

  1. Seismic Waves Scattering Impact through Tunnel Excavation on Adjacent Monuments Subjected to Far Field Earthquakes

    Directory of Open Access Journals (Sweden)

    Ghobakhloo E.

    2015-09-01

    Full Text Available The study of the effect of seismic wave scattering has attracted extensive attention in the past couple of decades especially in infrastructures like tunnels. A seismic wave, meeting the tunnel, can generate scattering which, in most cases, may incur damages in adjacent structures. In this study, using Finite Element Method (FEM, the effect of seismic wave scattering in far field has been investigated. The twin tunnels of Shiraz subway system are selected as the case study in this research and three far field seismic waves were chosen for time history analyses. Investigating the normal mode (before tunnel construction in comparison to the excavation mode (after tunnel construction enables calculation of the effect of displacement in adjacent structures. The analysis results indicate there is a significant difference between before and after tunnel construction (P-value<0.05. Accordingly, the influence of constructing a tunnel on adjacent surface structures is very important for tunnel design.

  2. Evaluation of the pyrrole insecticide chlorfenapyr for the control of Culex quinquefasciatus Say.

    Science.gov (United States)

    Raghavendra, K; Barik, T K; Bhatt, R M; Srivastava, H C; Sreehari, U; Dash, A P

    2011-04-01

    Culex quinquefasciatus Say (Diptera: Culicidae) is a widely distributed mosquito vector species in India and also in other tropical regions of the world. This species is implicated in the transmission of lymphatic filariasis in many countries. This species is reported to be widely resistant to insecticides of different classes in current use. In the present study, bio-efficacy of chlorfenapyr, an insecticide of pyrrole class with a novel mode of action was tested for the control of Cx. quinquefasciatus. Studies were performed to determine the diagnostic dosage; residual efficacy on different artificially fabricated substrates, namely wood, mud, mud+lime, cement and cement+distemper; to assess cross-resistance with different insecticides; and synergism/antagonism using piperonyl butoxide (PBO). A dosage of 5.0% chlorfenapyr was determined as diagnostic dosage with 2 h exposure and 48 h holding period for assessing the susceptibility of mosquitoes. The residual efficacy was observed up to 34 weeks on wood and mud+lime substrates while on other substrates, it was about 15 weeks at a dosage of 400mg a.i./m(2). Laboratory-reared strains of Cx. quinquefasciatus showed cross-resistance, whereas field-collected mosquitoes showed absence of cross-resistance to chlorfenapyr. Potentiation bioassays showed antagonistic effect of PBO to chlorfenapyr toxicity owing to the involvement of oxidases in the initial step of a conversion of pro-insecticide chlorfenapyr to toxic form CL 303268. The present study results have shown that chlorfenapyr can be a potential insecticide for the control of multiple insecticide resistant strains of Cx. quinquefasciatus. However, in countries where indoor residual spray (IRS) is not targeted for the control of this species, like in India, chlorfenapyr used in IRS for the control of malaria vectors in rural and peri-urban areas can additionally provide control of Cx. quinquefasciatus also. Copyright © 2011 Elsevier B.V. All rights reserved.

  3. 2-(ω-Carboxyethyl)pyrrole Antibody as a New Inhibitor of Tumor Angiogenesis and Growth.

    Science.gov (United States)

    Wu, Chunying; Wang, Xizhen; Tomko, Nicholas; Zhu, Junqing; Wang, William R; Zhu, Jinle; Wang, Yanming; Salomon, Robert G

    2016-09-22

    Angiogenesis is a fundamental process in the progression, invasion, and metastasis of tumors. Therapeutic drugs such as bevacizumab and ranibuzumab have thus been developed to inhibit vascular endothelial growth factor (VEFG)-promoted angiogenesis. While these anti-angiogenic drugs have been commonly used in the treatment of cancer, patients often develop significant resistance that limits the efficacy of anti-VEGF therapies to a short period of time. This is in part due to the fact that an independent pathway of angiogenesis exists, which is mediated by 2-(ω-carboxyethyl)pyrrole (CEP) in a TLR2 receptor-dependent manner that can compensate for inhibition of the VEGF-mediated pathway. In this work, we evaluated a CEP antibody as a new tumor growth inhibitor that blocks CEP-induced angiogenesis. We first evaluated the effectiveness of a CEP antibody as a monotherapy to impede tumor growth in two human tumor xenograft models. We then determined the synergistic effects of bevacizumab and CEP antibody in a combination therapy, which demonstrated that blocking of the CEP-mediated pathway significantly enhanced the anti-angiogenic efficacy of bevacizumab in tumor growth inhibition indicating that CEP antibody is a promising chemotherapeutic drug. To facilitate potential translational studies of CEP-antibody, we also conducted longitudinal imaging studies and identified that FMISO-PET is a non-invasive imaging tool that can be used to quantitatively monitor the anti-angiogenic effects of CEP-antibody in the clinical setting. That treatment with CEP antibody induces hypoxia in tumor tissue was indicated by 43% higher uptake of [18F]FMISO in CEP antibody-treated tumor xenografs than in the control PBS-treated littermates.

  4. 7-glutathione pyrrole adduct: a potential DNA reactive metabolite of pyrrolizidine alkaloids.

    Science.gov (United States)

    Xia, Qingsu; Ma, Liang; He, Xiaobo; Cai, Lining; Fu, Peter P

    2015-04-20

    Pyrrolizidine alkaloid (PA)-containing plants are the most common poisonous plants affecting livestock, wildlife, and humans. PAs require metabolic activation to form pyrrolic metabolites to exert cytotoxicity and tumorigenicity. We previously determined that metabolism of tumorigenic PAs produced four DNA adducts, designated as DHP-dG-3, DHP-dG-4, DHP-dA-3, and DHP-dA-4, that are responsible for liver tumor initiation. 7-Glutathione-(±)-6,7-dihydro-1-hydroxymethyl-5H-pyrrolizine (7-GS-DHP), formed in vivo and in vitro, and 7,9-di-GS-DHP, formed in vitro, are both considered detoxified metabolites. However, in this study we determined that incubation of 7-GS-DHP with 2'-deoxyguanosine (dG) and 2'-deoxyadenosine (dA) yields DHP-dG-3, DHP-dG-4, DHP-dA-3, and DHP-dA-4 adducts as well as the reactive metabolite DHP. Furthermore, reaction of 7-GS-DHP with calf thymus DNA in aqueous solution at 37 °C for 4, 8, 16, 24, 48, or 72 h, followed by enzymatic hydrolysis yielded DHP-dG-3, DHP-dG-4, DHP-dA-3, and DHP-dA-4 adducts. Under our current experimental conditions, DHP-dA-3 and DHP-dA-4 adducts were formed in a trace amount from the reaction of 7,9-di-GS-DHP with dA. No DHP-dG-3 or DHP-dG-4 adducts were detected from the reaction of 7,9-di-GS-DHP with dG. This study represents the first report that the 7-GS-DHP adduct can be a potential reactive metabolite of PAs leading to DNA adduct formation.

  5. Detecting Adjacent Relativity of Engineering Drawing Entities with Container Window

    Institute of Scientific and Technical Information of China (English)

    林福严; 邱友申; 秦吉胜

    2001-01-01

    Automatic recognition and interpretation of engineering drawing plays an important role in computer aided engineering. Detecting the positional relation between entities is an important topic in this research field. In this paper the concepts of adjacent relativity and container window of drawing entities were proposed. By means of container window, the adjacent irrelative entities can be detected quickly and effectively, which speeds up the process of adjacent relativity detection. Meanwhile, the algorithm of adjacent relativity detection was discussed.

  6. Eco-friendly synthesis, spectral and computational study of pyrrole-2-carboxaldehyde salicylhydrazone (PCSH) for its application

    Science.gov (United States)

    Rawat, Poonam; Singh, R. N.

    2015-11-01

    In this paper we present eco-friendly synthesis of Pyrrole-2-carboxaldehyde salicylhydrazone (PCSH) and its molecular structural elucidation, spectral analysis and reactivity evaluation. Pyrrole-2-carboxaldehyde and salicyl hydrazide in water undergo condensation reaction to produce PCSH in good yield (88%). All results of quantum chemical calculation corroborate well with the experimental findings. The PCSH has been characterized by elemental analysis, FT-IR, 1H NMR, UV-Visible, and ESI-Mass spectroscopy. Density functional theory (DFT) calculations have been carried out for PCSH by performing B3LYP functional using the standard basis set 6-31 + g (d, p), and additional basis sets 6D and 10F. Two most stable conformers for PCSH have been observed around the dihedral angle N1C5C6N7. The red shift observed in O-H stretching vibration in the FT-IR spectrum indicates the presence of intramolecular hydrogen bonding. The rotational barrier between syn-syn (closed) syn-syn (open) found to be 2966.9 kcal/mol. The presence of hydroxyl proton at 10.45 ppm downfield in experimental 1H NMR spectrum confirms the existence of intramolecular hydrogen bonding in PCSH. Further, topological parameters analysis at the bond critical points using 'Atoms in molecules' theory reveals intramolecular hydrogen bonding. The energy of homonuclear intramolecular hydrogen bond (O17-H28⋯O10) is calculated to be 14.03 kcal/mol. The ellipticity results confirm the resonance assisted nature of this intramolecular hydrogen bond. In addition to this work, the reactive sites in PCSH have been explored using DFT descriptors, predicting nucleophilic reactions at carbonyl carbon and electrophilic reactions are possible at pyrrolic NH, amidic NH and double bond Cdbnd N leading to several heterocyclic products and metal complexes.

  7. Transition metal doped poly(aniline-co-pyrrole)/multi-walled carbon nanotubes nanocomposite for high performance supercapacitor electrode materials

    Energy Technology Data Exchange (ETDEWEB)

    Dhibar, Saptarshi; Bhattacharya, Pallab; Hatui, Goutam; Das, C.K., E-mail: chapal12@yahoo.co.in

    2015-03-15

    Highlights: • The CuCl{sub 2} doped copolymer (PANI and PPy)/MWCNTs nanocomposite was prepared. • The nanocomposite achieved highest specific capacitance of 383 F/g at a 0.5 A/g. • Nanocomposite exhibits better energy density as well as power density. • The nanocomposite also showed better electrical conductivity at room temperature. • The nanocomposite can be used as promising electrode materials for supercapacitor. - Abstract: In this present communication, copolymer of polyaniline (PANI) and polypyrrole (PPy) that is poly(aniline-co-pyrrole) [poly(An-co-Py)], copper chloride (CuCl{sub 2}) doped poly(aniline-co-pyrrole) [poly(An-co-Py) Cu], and CuCl{sub 2} doped poly(aniline-co-pyrrole)/multi walled carbon nanotubes (MWCNTs) [poly(An-co-Py) Cu CNT] nanocomposite have been prepared by a simple and inexpensive in-situ chemical oxidative polymerization method, using ammonium persulfate (APS) as oxidant and hydrochloric acid (HCl) as dopant and investigated as high performance supercapacitor electrode materials. The possible interaction between CuCl{sub 2} with copolymers and MWCNTs was investigated by Fourier transform infrared spectroscopy (FTIR) and UV–visible spectroscopy analysis. The morphological characteristic of all the electrode materials were analyzed by Field emission scanning electron microscopy (FESEM) and Transmission electron microscopy (TEM) study. The electrochemical characterizations of all the electrode materials were carried out by three electrode probe method where, standard calomel electrode and platinum were used as reference and counter electrodes, respectively. Among all the electrode materials, poly(An-co-Py) Cu CNT nanocomposite achieved highest specific capacitance value of 383 F/g at 0.5 A/g scan rate. The nanocomposite showed better electrical conductivity at room temperature and also attained nonlinear current–voltage characteristic. Based on the superior electrochemical as well as other properties the as prepared

  8. Elastohydrodynamic synchronization of adjacent beating flagella

    Science.gov (United States)

    Goldstein, Raymond E.; Lauga, Eric; Pesci, Adriana I.; Proctor, Michael R. E.

    2016-11-01

    It is now well established that nearby beating pairs of eukaryotic flagella or cilia typically synchronize in phase. A substantial body of evidence supports the hypothesis that hydrodynamic coupling between the active filaments, combined with waveform compliance, provides a robust mechanism for synchrony. This elastohydrodynamic mechanism has been incorporated into bead-spring models in which the beating flagella are represented by microspheres tethered by radial springs as they are driven about orbits by internal forces. While these low-dimensional models reproduce the phenomenon of synchrony, their parameters are not readily relatable to those of the filaments they represent. More realistic models, which reflect the underlying elasticity of the axonemes and the active force generation, take the form of fourth-order nonlinear partial differential equations (PDEs). While computational studies have shown the occurrence of synchrony, the effects of hydrodynamic coupling between nearby filaments governed by such continuum models have been examined theoretically only in the regime of interflagellar distances d large compared to flagellar length L . Yet in many biological situations d /L ≪1 . Here we present an asymptotic analysis of the hydrodynamic coupling between two extended filaments in the regime d /L ≪1 and find that the form of the coupling is independent of the microscopic details of the internal forces that govern the motion of the individual filaments. The analysis is analogous to that yielding the localized induction approximation for vortex filament motion, extended to the case of mutual induction. In order to understand how the elastohydrodynamic coupling mechanism leads to synchrony of extended objects, we introduce a heuristic model of flagellar beating. The model takes the form of a single fourth-order nonlinear PDE whose form is derived from symmetry considerations, the physics of elasticity, and the overdamped nature of the dynamics. Analytical

  9. Synthesis and antiproliferative activity of 2,5-bis(3'-indolyl)pyrroles, analogues of the marine alkaloid nortopsentin.

    Science.gov (United States)

    Carbone, Anna; Parrino, Barbara; Barraja, Paola; Spanò, Virginia; Cirrincione, Girolamo; Diana, Patrizia; Maier, Armin; Kelter, Gerhard; Fiebig, Heinz-Herbert

    2013-03-01

    2,5-bis(3'-Indolyl)pyrroles, analogues of the marine alkaloid nortopsentin, were conveniently prepared through a three step procedure in good overall yields. Derivatives 1a and 1b exhibited concentration-dependent antitumor activity towards a panel of 42 human tumor cell lines with mean IC50 values of 1.54 μM and 0.67 μM, respectively. Investigating human tumor xenografts in an ex-vivo clonogenic assay revealed selective antitumor activity, whereas sensitive tumor models were scattered among various tumor histotypes.

  10. Synthesis and Antiproliferative Activity of 2,5-bis(3′-Indolyl)pyrroles, Analogues of the Marine Alkaloid Nortopsentin

    Science.gov (United States)

    Carbone, Anna; Parrino, Barbara; Barraja, Paola; Spanò, Virginia; Cirrincione, Girolamo; Diana, Patrizia; Maier, Armin; Kelter, Gerhard; Fiebig, Heinz-Herbert

    2013-01-01

    2,5-bis(3′-Indolyl)pyrroles, analogues of the marine alkaloid nortopsentin, were conveniently prepared through a three step procedure in good overall yields. Derivatives 1a and 1b exhibited concentration-dependent antitumor activity towards a panel of 42 human tumor cell lines with mean IC50 values of 1.54 μM and 0.67 μM, respectively. Investigating human tumor xenografts in an ex-vivo clonogenic assay revealed selective antitumor activity, whereas sensitive tumor models were scattered among various tumor histotypes. PMID:23455514

  11. A Hydrogen Peroxide Sensor Prepared by Electropolymerization of Pyrrole Based on Screen-Printed Carbon Paste Electrodes

    OpenAIRE

    Hui Xu; You Wang; Guang Li

    2007-01-01

    A disposable amperometric biosensor for commercial use to detect hydrogen peroxide has been developed. The sensor is based on screen-printed carbon paste electrodes modified by electropolymerization of pyrrole with horseradish peroxidase (HRP) entrapped. The facture techniques of fabricating the enzyme electrodes are suitable for mass production and quality control. The biosensor shows a linear amperometric response to H2O2 from 0.1 to 2.0 mM, with a sensitivity of 33.24 µA mM-1 cm-2. Differe...

  12. A Hydrogen Peroxide Sensor Prepared by Electropolymerization of Pyrrole Based on Screen-Printed Carbon Paste Electrodes

    Directory of Open Access Journals (Sweden)

    Hui Xu

    2007-03-01

    Full Text Available A disposable amperometric biosensor for commercial use to detect hydrogenperoxide has been developed. The sensor is based on screen-printed carbon paste electrodesmodified by electropolymerization of pyrrole with horseradish peroxidase (HRP entrapped.The facture techniques of fabricating the enzyme electrodes are suitable for mass productionand quality control. The biosensor shows a linear amperometric response to H2O2 from 0.1to 2.0 mM, with a sensitivity of 33.24 μA mM-1 cm-2. Different operational parameters ofelectropolymerization are evaluated and optimized.

  13. Electropolymerization of pyrrole: effects of pH and anions on the conductivity and growth kinetics of polypyrrole

    Energy Technology Data Exchange (ETDEWEB)

    Kupila, E.L. (Dept. of Chemistry, Univ. of Turku (Finland)); Kankare, J. (Dept. of Chemistry, Univ. of Turku (Finland))

    1993-03-22

    Polypyrrole is one of the most studied conducting polymers. In situ AC conductimetry during electropolymerization is a method which allows the specific conductivity to be estimated for the polymer in statu nascendi. We have applied this method to the electropolymerization of pyrrole in aqueous solutions at various conditions. Polymers synthesized at lower pH range are of better quality than those synthesized at higher pH values. The use of small anions in the supporting electrolyte results in a layer of low conductivity at pH 7. The use of long-chain organic anions like sodium dodecylsulfate gives a high quality polymer even in neutral unbuffered solutions. (orig.)

  14. Torsion-mediated interaction between adjacent genes.

    Directory of Open Access Journals (Sweden)

    Sam Meyer

    2014-09-01

    Full Text Available DNA torsional stress is generated by virtually all biomolecular processes involving the double helix, in particular transcription where a significant level of stress propagates over several kilobases. If another promoter is located in this range, this stress may strongly modify its opening properties, and hence facilitate or hinder its transcription. This mechanism implies that transcribed genes distant of a few kilobases are not independent, but coupled by torsional stress, an effect for which we propose the first quantitative and systematic model. In contrast to previously proposed mechanisms of transcriptional interference, the suggested coupling is not mediated by the transcription machineries, but results from the universal mechanical features of the double-helix. The model shows that the effect likely affects prokaryotes as well as eukaryotes, but with different consequences owing to their different basal levels of torsion. It also depends crucially on the relative orientation of the genes, enhancing the expression of eukaryotic divergent pairs while reducing that of prokaryotic convergent ones. To test the in vivo influence of the torsional coupling, we analyze the expression of isolated gene pairs in the Drosophila melanogaster genome. Their orientation and distance dependence is fully consistent with the model, suggesting that torsional gene coupling may constitute a widespread mechanism of (coregulation in eukaryotes.

  15. Theoretical Study on Structure and Electronic Properties of 2, 5-Bis [4-N, N-Diethylaminostyryl] Thiophene and Its Furan and Pyrrole Derivatives Using Density Functional Theory (Dft

    Directory of Open Access Journals (Sweden)

    *B. Semire

    2012-12-01

    Full Text Available Theoretical calculations using Density Functional Theory (DFT were performed on 2,5-bis[4-N,N-diethylaminostyryl]thiophene and its furan and pyrrole derivatives The energy band gaps calculated at B3LYP/6-31G(d level for thiophene derivatives are lower than that of furan and pyrrole analogues. The absorption λmax calculated using DFT was shifted to longer wavelength by replacement of R = CH3 by C2H5 for all studied molecules. The geometries and electronic properties of the compounds were also studied.

  16. 2-(5-Bromo-1H-indol-3-yl-4-(4-bromophenyl-5-(4-chlorobenzoyl-1H-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate

    Directory of Open Access Journals (Sweden)

    Y. AaminaNaaz

    2016-07-01

    Full Text Available In the title solvated compound, C26H14Br2ClN3O·C2H6OS, the indole ring is inclined to the central pyrrole ring by 25.7 (2°. The chlorobenzene ring and the bromobenzene rings subtend dihedral angles of 56.5 (2 and 53.4 (2°, respectively, with the central pyrrole ring. In the crystal, molecules are bridged by N—H...O hydrogen bonds, involving the dimethyl sulfoxide solvent molecule, forming chains along [010]. There are no other significant intermolecular interactions present.

  17. Seismic Waves Scattering Impact through Tunnel Excavation on Adjacent Monuments Subjected to Far Field Earthquakes

    OpenAIRE

    Ghobakhloo E.; Pourlak M.; Razmkhah A.

    2015-01-01

    The study of the effect of seismic wave scattering has attracted extensive attention in the past couple of decades especially in infrastructures like tunnels. A seismic wave, meeting the tunnel, can generate scattering which, in most cases, may incur damages in adjacent structures. In this study, using Finite Element Method (FEM), the effect of seismic wave scattering in far field has been investigated. The twin tunnels of Shiraz subway system are selected as the case study in this research a...

  18. Rhodium and iridium complexes of N-(2'-hydroxyphenyl)pyrrole-2-aldimine: Synthesis, structure, and spectral and electrochemical properties

    Indian Academy of Sciences (India)

    Semanti Basu; Indrani Pal; Ray J Butcher; Georgina Rosair; Samaresh Bhattacharya

    2005-03-01

    Reaction of N-(2'-hydroxyphenyl)pyrrole-2-aldimine (H2L) with [M(PPh3)3Cl] (M = Rh, Ir) affords complexes of type [M(PPh3)2(L)Cl]. Structures of both complexes have been determined by X-ray crystallography. In both complexes, the N-(2'-hydroxyphenyl)pyrrole-2-aldimine ligand is coordinated to the metal centre, via dissociation of the acidic protons, as a dianionic tridentate N,N,O-donor. The M(L)Cl fragment constitutes an equatorial plane with the metal at the centre and the two PPh3 ligands occupying axial positions. The complexes are diamagnetic (low-spin 6, = 0) and show intense MLCT transitions in the visible region. Cyclic voltammetry of the [M(PPh3)2(L)Cl] complexes shows reversible M(III)-M(IV) oxidation near 0.5 V vs SCE and quasi-reversible ligand-centred oxidative response near 1.0 V vs SCE.

  19. Photodissociation of pyrrole-ammonia clusters by velocity map imaging: mechanism for the H-atom transfer reaction.

    Science.gov (United States)

    Rubio-Lago, L; Amaral, G A; Oldani, A N; Rodríguez, J D; González, M G; Pino, G A; Bañares, L

    2011-01-21

    The photodissociation dynamics of pyrrole-ammonia clusters (PyH·(NH(3))(n), n = 2-6) has been studied using a combination of velocity map imaging and non-resonant detection of the NH(4)(NH(3))(n-1) products. The excited state hydrogen-atom transfer mechanism (ESHT) is evidenced through delayed ionization and presents a threshold around 236.6 nm, in agreement with previous reports. A high resolution determination of the kinetic energy distributions (KEDs) of the products reveals slow (∼0.15 eV) and structured distributions for all the ammonia cluster masses studied. The low values of the measured kinetic energy rule out the existence of a long-lived intermediate state, as it has been proposed previously. Instead, a direct N-H bond rupture, in the fashion of the photodissociation of bare pyrrole, is proposed. This assumption is supported by a careful analysis of the structure of the measured KEDs in terms of a discrete vibrational activity of the pyrrolyl co-fragment.

  20. A role of nanotube dangling pyrrole and oxygen functions in the electrochemical synthesis of polypyrrole/MWCNTs hybrid materials

    Energy Technology Data Exchange (ETDEWEB)

    Krukiewicz, Katarzyna, E-mail: katarzyna.krukiewicz@polsl.pl [Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Strzody 9, 44-100 Gliwice (Poland); Herman, Artur P., E-mail: artur.herman@polsl.pl [Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Silesian University of Technology, Krzywoustego 4, Gliwice 44-100 (Poland); Turczyn, Roman, E-mail: roman.turczyn@polsl.pl [Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Strzody 9, 44-100 Gliwice (Poland); Szymańska, Katarzyna, E-mail: katarzyna.szymanska@polsl.pl [Department of Chemical and Process Engineering, Silesian University of Technology, Strzody 7, 44-100 Gliwice (Poland); Koziol, Krzysztof K.K., E-mail: kk292@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Boncel, Sławomir, E-mail: slawomir.boncel@polsl.pl [Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Silesian University of Technology, Krzywoustego 4, Gliwice 44-100 (Poland); Zak, Jerzy K., E-mail: jerzy.zak@polsl.pl [Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Strzody 9, 44-100 Gliwice (Poland)

    2014-10-30

    Highlights: • The effect of MWCNT functionalization on properties of PPy composites was explained. • The behavior of pristine, pyrrole-modified and oxidized MWCNT was explained. • Functionalization of MWCNT improved their dispersibility and processability. • Different mechanisms of (f-)MWCNT incorporation into PPy composites were explained. • Orientation of growing PPy chains was tailored through the addition of (f-)MWCNT. - Abstract: The effect of the functionalization of multi-walled carbon nanotubes (MWCNTs) on the process of electrochemical co-deposition of MWCNTs and polypyrrole (PPy), as well as the morphology of obtained composites have been demonstrated. As the nanotube components of the hybrids, three types of MWCNT were used, namely c-CVD derived (pristine) MWCNTs, their oxidized counterparts MWCNT-Ox and pyrrole-modified MWCNT-Py. The stability of pristine and functionalized MWCNTs (f-MWCNT) dispersions in tetrahydrofuran and water was studied together with the description of the process of formation PPy/(f-)MWCNT hybrid materials via electrochemical co-deposition. The structural and morphological properties of the hybrids were characterized by Raman spectroscopy, scanning electron microscopy and atomic force microscopy revealing substantial differences among hybrid materials in their surface morphology and the influence of MWCNT functionalization on the orientation of growing PPy chains.

  1. Interaction between Adjacent Lightning Discharges in Clouds

    Institute of Scientific and Technical Information of China (English)

    WANG Yanhui; ZHANG Guangshu; ZHANG Tong; LI Yajun; WU Bin; ZHANG Tinglong

    2013-01-01

    Using a 3D lightning radiation source locating system (LLS),three pairs of associated lightning discharges (two or more adjacent lightning discharges following an arbitrary rule that their space-gap was less than 10 km and their time-gap was less than 800 ms) were observed,and the interaction between associated lightning discharges was analyzed.All these three pairs of associated lightning discharges were found to involve three or more charge regions (the ground was considered as a special charge region).Moreover,at least one charge region involved two lightning discharges per pair of associated lightning discharges.Identified from electric field changes,the subsequent lightning discharges were suppressed by the prior lightning discharges.However,it is possible that the prior lightning discharge provided a remaining discharge channel to facilitate the subsequent lightning discharge.The third case provided evidence of this possibility.Together,the results suggested that,if the charges in the main negative charge region can be consumed using artificial lightning above the main negative charge regions,lightning accidents on the ground could be greatly reduced,on the condition that the height of the main negative charge region and the charge intensity of the lower positive charge region are suitable.

  2. Correlation of action potentials in adjacent neurons

    CERN Document Server

    Shneider, M N

    2015-01-01

    A possible mechanism for the synchronization of action potential propagation along a bundle of neurons (ephaptic coupling) is considered. It is shown that this mechanism is similar to the salutatory conduction of the action potential between the nodes of Ranvier in myelinated axons. The proposed model allows us to estimate the scale of the correlation, i.e., the distance between neurons in the nervous tissue, wherein their synchronization becomes possible. The possibility for experimental verification of the proposed model of synchronization is discussed.

  3. Flow synthesis using gaseous ammonia in a Teflon AF-2400 tube-in-tube reactor: Paal-Knorr pyrrole formation and gas concentration measurement by inline flow titration.

    Science.gov (United States)

    Cranwell, Philippa B; O'Brien, Matthew; Browne, Duncan L; Koos, Peter; Polyzos, Anastasios; Peña-López, Miguel; Ley, Steven V

    2012-08-14

    Using a simple and accessible Teflon AF-2400 based tube-in-tube reactor, a series of pyrroles were synthesised in flow using the Paal-Knorr reaction of 1,4-diketones with gaseous ammonia. An inline flow titration technique allowed measurement of the ammonia concentration and its relationship to residence time and temperature.

  4. The Synthesis of Novel 3-Substituted Poly(pyrroles) Bearing Crown-ether Moieties and a Study of their Electrochemical Properties

    DEFF Research Database (Denmark)

    Guernion, Nicolas J.L.; Blencowe, A.; Hayes, Wayne;

    2006-01-01

    A series of fourteen novel pyrrole monomers substituted at the 3-position with aliphatic and aromatic crown-ether moieties have been synthesised in good yield and characterised extensively. Several of those compounds were electropolymerised successfully in acetonitrile, using both potentiostatic ...

  5. Thieno[3,4-c]pyrrole-4,6-dione-3,4-difluorothiophene Polymer Acceptors for Efficient All-Polymer Bulk Heterojunction Solar Cells

    KAUST Repository

    Liu, Shengjian

    2016-09-16

    Branched-alkyl-substituted poly(thieno[3,4-c]pyrrole-4,6-dione-alt-3,4-difluorothiophene) (PTPD[2F]T) can be used as a polymer acceptor in bulk heterojunction (BHJ) solar cells with a low-band-gap polymer donor (PCE10) commonly used with fullerenes. The

  6. Reconciling Experiment and Theory in the Use of Aryl-Extended Calix[4]pyrrole Receptors for the Experimental Quantification of Chloride–π Interactions in Solution

    Directory of Open Access Journals (Sweden)

    Antonio Bauzá

    2015-04-01

    Full Text Available In this manuscript we consider from a theoretical point of view the recently reported experimental quantification of anion–π interactions (the attractive force between electron deficient aromatic rings and anions in solution using aryl extended calix[4]pyrrole receptors as model systems. Experimentally, two series of calix[4]pyrrole receptors functionalized, respectively, with two and four aryl rings at the meso positions, were used to assess the strength of chloride–π interactions in acetonitrile solution. As a result of these studies the contribution of each individual chloride–π interaction was quantified to be very small (<1 kcal/mol. This result is in contrast with the values derived from most theoretical calculations. Herein we report a theoretical study using high-level density functional theory (DFT calculations that provides a plausible explanation for the observed disagreement between theory and experiment. The study reveals the existence of molecular interactions between solvent molecules and the aromatic walls of the receptors that strongly modulate the chloride–π interaction. In addition, the obtained theoretical results also suggest that the chloride-calix[4]pyrrole complex used as reference to dissect experimentally the contribution of the chloride–π interactions to the total binding energy for both the two and four-wall aryl-extended calix[4]pyrrole model systems is probably not ideal.

  7. Analysis of adjacent segment reoperation after lumbar total disc replacement

    OpenAIRE

    Rainey, Scott; Blumenthal, Scott L.; Zigler, Jack E.; Guyer, Richard D.; Ohnmeiss, Donna D.

    2012-01-01

    Background Fusion has long been used for treating chronic back pain unresponsive to nonoperative care. However, potential development of adjacent segment degeneration resulting in reoperation is a concern. Total disc replacement (TDR) has been proposed as a method for addressing back pain and preventing or reducing adjacent segment degeneration. The purpose of the study was to determine the reoperation rate at the segment adjacent to a level implanted with a lumbar TDR and to analyze the pre-...

  8. PIV Measurements and Mechanisms of Adjacent Synthetic Jets Interactions

    Institute of Scientific and Technical Information of China (English)

    LUO Zhen-Bing; XIA Zhi-Xun

    2008-01-01

    Interactions of adjacent synthetic jet actuators with varying relative amplitude and the relative phase of driving voltage are measured using a particle image velocimetry(PIV).Varying relative amplitude or relative phase of driving voltage of the adjacent actuators vectors the direction of the ensuing merged jet of the adjacent synthetic jets.The vectoring mechanism of the adjacent vortex pairs,attract-impact causing deflection(AICD),is provided to explain why the merged jet is generally vectored to the side of the phase-leading synthetic jet or the synthetic jet with higher driving voltage.

  9. Bis{2-[(2,4,6-trimethyl-phen-yl)imino-methyl]pyrrol-1-ido}palladium(II).

    Science.gov (United States)

    Imhof, Wolfgang

    2013-02-01

    The title compound, [Pd(C(14)H(15)N(2))(2)], is a square-planar palladium complex composed of two deprotonated pyrrole-2-carbaldimine ligands coordinating a central Pd(II) atom. In the crystal, three crystallographically independent complex mol-ecules are observed, one of which is located in a general position, whereas the Pd(II) atoms of the other mol-ecules are situated on crystallographic inversion centers. The aromatic substituents at the imine N atoms in the three mol-ecules show dihedral angles of 87.6 (7)/83.64 (7), 74.3 (7) and 88.3 (7)° with respect to the corresponding PdN(4) plane.

  10. Synthesis and Crystal Structure of 1-H-Pyrrole-2-carboxylic Acid [2-(Naphthalen-1-ylamino)-ethyl]-amide

    Institute of Scientific and Technical Information of China (English)

    YIN Zhen-Ming; WANG Jian-Ying

    2006-01-01

    1-H-Pyrrole-2-carboxylic acid [2-(naphthalen-1-ylamino)-ethyl]-amide has been synthesized and characterized. Its crystal is of monoclinic, space group P21/n with a = 5.930(6), b =12.144(13), c = 20.10(2) (A),β = 95.709(17)°, V= 1441(3) (A), Z= 4, C17H17N3O, Mr= 279.34, Dc=1.288 g/cm3, F(000) = 592, μ(MoKα) = 0.083 mm-1, S = 1.019, R = 0.0473 and wR = 0.1181 for 1713 observed reflections with 1 > 2σ(Ⅰ). X-ray diffraction reveals that two molecules of the title compound form a dimer through a pair of N-H…O hydrogen bonds.

  11. Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1' substrate binding pocket.

    Science.gov (United States)

    Jennings, Lee D; Cole, Derek C; Stock, Joseph R; Sukhdeo, Mohani N; Ellingboe, John W; Cowling, Rebecca; Jin, Guixian; Manas, Eric S; Fan, Kristi Y; Malamas, Michael S; Harrison, Boyd L; Jacobsen, Steve; Chopra, Rajiv; Lohse, Peter A; Moore, William J; O'Donnell, Mary-Margaret; Hu, Yun; Robichaud, Albert J; Turner, M James; Wagner, Erik; Bard, Jonathan

    2008-01-15

    The proteolytic enzyme beta-secretase (BACE-1) produces amyloid beta (Abeta) peptide, the primary constituent of neurofibrillary plaques, implicated in Alzheimer's disease, by cleavage of the amyloid precursor protein. A small molecule inhibitor of BACE-1, (diaminomethylene)-2,5-diphenyl-1H-pyrrole-1-acetamide (1, BACE-1 IC(50)=3.7 microM), was recently described, representing a new small molecule lead. Initial SAR investigation demonstrated the potential of accessing the nearby S(3) and S(1)(') substrate binding pockets of the BACE-1 enzyme by building substituents off one of the phenyl substituents and guanidinyl functional group. We report here the optimization of guanidinyl functional group substituents on 1, leading to potent submicromolar BACE-1 inhibitors.

  12. Non-radiative relaxation dynamics of pyrrole following excitation in the range 249.5-200 nm

    Science.gov (United States)

    Kirkby, Oliver M.; Parkes, Michael A.; Neville, Simon P.; Worth, Graham A.; Fielding, Helen H.

    2017-09-01

    The non-radiative relaxation dynamics of pyrrole have been investigated using time-resolved photoelectron spectroscopy and quantum dynamics simulations. Following excitation of the A2 (11 πσ∗) state, we observe population flow out of the Franck-Condon region on a ≲ 50 fs timescale. Following excitation of the B2 (21 ππ∗) state, we observe population being transferred to the A2 (11 πσ∗) state on a <50 fs timescale and subsequently out of the Franck-Condon region, also on a <50 fs timescale. Quantum dynamics calculations suggest that population is transferred from the B2 (21 ππ∗) state through the A2 (1 π 3pz) state to the B1 (21 πσ∗) state before being transferred to the A2 (11 πσ∗) state.

  13. Large area in situ fabrication of poly(pyrrole)-nanowires on flexible thermoplastic films using nanocontact printing

    Science.gov (United States)

    Garcia-Cruz, Alvaro; Lee, Michael; Marote, Pedro; Zine, Nadia; Sigaud, Monique; Bonhomme, Anne; Pruna, Raquel; Lopez, Manuel; Bausells, Joan; Jaffrezic, Nicole; Errachid, Abdelhamid

    2016-08-01

    Highly efficient nano-engineering tools will certainly revolutionize the biomedical and sensing devices research and development in the years to come. Here, we present a novel high performance conducting poly(pyrrole) nanowires (PPy-NW) patterning technology on thermoplastic surfaces (poly(ethylene terephthalate (PETE), poly(ethylene 2,6-naphthalate (PEN), polyimide (PI), and cyclic olefin copolymer) using nanocontact printing and controlled chemical polymerization (nCP-CCP) technique. The technique uses a commercial compact disk as a template to produce nanopatterned polydimethylsiloxane (PDMS) stamps. The PDMS nanopatterned stamp was applied to print the PPy-NWs and the developed technology of nCP-CCP produced 3D conducting nanostructures. This new and very promising nanopatterning technology was achieved in a single step and with a low cost of fabrication over large areas.

  14. Multichromic conducting copolymer of 1-benzyl-2,5-di(thiophen-2-yl)-1H-pyrrole with EDOT

    Energy Technology Data Exchange (ETDEWEB)

    Camurlu, Pinar [Department of Chemistry, Akdeniz University, 07058 Antalya (Turkey); Tarkuc, Simge; Akhmedov, idris Mecidoglu; Tanyeli, Cihangir; Toppare, Levent [Department of Chemistry, Middle East Technical University, 06531 Ankara (Turkey); Sahmetlioglu, Ertugrul [Department of Chemistry, Nigde University, 51100 Nigde (Turkey)

    2008-02-15

    Despite the significant progress made in the field of electrochromic polymers, the multichromic facility of current knowledge is restricted. Therefore, as previously proven, electrochemical copolymerization of 1-benzyl-2,5-di(thiophen-2-yl)-1H-pyrrole (SNBS) and 3,4-ethylenedioxythiophene (EDOT) was used as a strategy to achieve desired multichromic properties, where the resultant copolymer displayed distinct color changes between claret red, yellow, green, and blue colors with short switching times and high optical contrast. As an application, absorption/transmission type electrochromic device with indium tin oxide (ITO)/copolymer/gel electrolyte PEDOT/ITO configuration was constructed, where copolymer and PEDOT functioned as the anodically and the cathodically coloring layers, respectively. Results implied the successive use of this copolymer in electrochromic device applications, since the device exhibited short switching times with a wide color variation upon applied potential. (author)

  15. From indole to pyrrole, furan, thiophene and pyridine: Search for novel small molecule inhibitors of bacterial transcription initiation complex formation.

    Science.gov (United States)

    Thach, Oscar; Mielczarek, Marcin; Ma, Cong; Kutty, Samuel K; Yang, Xiao; Black, David StC; Griffith, Renate; Lewis, Peter J; Kumar, Naresh

    2016-03-15

    The search for small molecules capable of inhibiting transcription initiation in bacteria has resulted in the synthesis of N,N'-disubstituted hydrazines and imine-carbohydrazides comprised of indole, pyridine, pyrrole, furan and thiophene using the respective trichloroacetyl derivatives, carbohydrazides and aldehydes. Replacement of the indole moiety by smaller heterocycles linked by CONHNC linkers afforded a broad variety of compounds efficiently targeting the RNA polymerase-σ(70)/σ(A) interaction as determined by ELISA and exhibiting increased inhibition of the growth of Escherichia coli compared to Bacillus subtilis in culture. The structural features of the synthesized transcription initiation inhibitors needed for antibacterial activity were identified employing molecular modelling and structure-activity relationship (SAR) studies.

  16. Excited state non-adiabatic dynamics of pyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Guorong [National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6 (Canada); State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Neville, Simon P.; Worth, Graham A., E-mail: g.a.worth@bham.ac.uk [School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom); Schalk, Oliver [National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6 (Canada); Department of Physics, AlbaNova University Center, Stockholm University, Roslagstullsbacken 21, 109 61 Stockholm (Sweden); Sekikawa, Taro [National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6 (Canada); Department of Applied Physics, Hokkaido University, Kita-13 Nishi-8, Kita-ku, Sapporo 060-8628 (Japan); Ashfold, Michael N. R. [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Stolow, Albert, E-mail: astolow@uottawa.ca [National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario K1A 0R6 (Canada); Departments of Chemistry and Physics, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5 (Canada)

    2015-02-21

    The dynamics of pyrrole excited at wavelengths in the range 242-217 nm are studied using a combination of time-resolved photoelectron spectroscopy and wavepacket propagations performed using the multi-configurational time-dependent Hartree method. Excitation close to the origin of pyrrole’s electronic spectrum, at 242 and 236 nm, is found to result in an ultrafast decay of the system from the ionization window on a single timescale of less than 20 fs. This behaviour is explained fully by assuming the system to be excited to the A{sub 2}(πσ{sup ∗}) state, in accord with previous experimental and theoretical studies. Excitation at shorter wavelengths has previously been assumed to result predominantly in population of the bright A{sub 1}(ππ{sup ∗}) and B{sub 2}(ππ{sup ∗}) states. We here present time-resolved photoelectron spectra at a pump wavelength of 217 nm alongside detailed quantum dynamics calculations that, together with a recent reinterpretation of pyrrole’s electronic spectrum [S. P. Neville and G. A. Worth, J. Chem. Phys. 140, 034317 (2014)], suggest that population of the B{sub 1}(πσ{sup ∗}) state (hitherto assumed to be optically dark) may occur directly when pyrrole is excited at energies in the near UV part of its electronic spectrum. The B{sub 1}(πσ{sup ∗}) state is found to decay on a timescale of less than 20 fs by both N-H dissociation and internal conversion to the A{sub 2}(πσ{sup ∗}) state.

  17. Porphodilactones as synthetic chlorophylls: relative orientation of β-substituents on a pyrrolic ring tunes NIR absorption.

    Science.gov (United States)

    Ke, Xian-Sheng; Chang, Yi; Chen, Jia-Zhen; Tian, Jiangwei; Mack, John; Cheng, Xin; Shen, Zhen; Zhang, Jun-Long

    2014-07-09

    Porphodilactones represent the porphyrin analogues, in which the peripheral bonds of two pyrrole rings are replaced by lactone moieties. They provide an opportunity to investigate how β-substituent orientation of porphyrinoids modulates the electronic structures and optical properties, in a manner similar to what is observed with naturally occurring chlorophylls. In this work, a comprehensive description of the synthesis, characterization, and optical properties of meso-tetrakispentafluorophenylporphodilactone isomers is first reported. The β-dilactone moieties are found to lie at opposite pyrrole positions (trans- and cis-configurations are defined by the relative orientations of the carbonyl group when one lactone moiety is fixed), in accordance with earlier computational predictions (Gouterman, M. J. Am. Chem. Soc. 1989, 111, 3702). The relative orientation of the β-dilactone moieties has a significant influence on the electronic structures and photophysical properties. For example, the Qy band of trans-porphodilactone is red-shifted by 19 nm relative to that of the cis-isomer, and there is a 2-fold increase in the absorption intensity, which resembles the similar trends that have been reported for natural chlorophyll f and d. An in depth analysis of magnetic circular dichroism spectral data and TD-DFT calculations at the B3LYP/6-31G(d) level of theory demonstrates that the trans- and cis-orientations of the dilactone moieties have a significant effect on the relative energies of the frontier π-molecular orbitals. Importantly, the biological behaviors of the isomers reveal their different photocytotoxicity in NIR region (>650 nm). The influence of the relative orientation of the β-substituents on the optical properties in this context provides new insights into the electronic structures of porphyrinoids which could prove useful during the development of near-infrared absorbing photosensitizers.

  18. Hypoxia Adjacent to the Mississippi River Plume

    Science.gov (United States)

    Rabalais, N. N.; Turner, R. E.

    2005-05-01

    The northern Gulf of Mexico receives the freshwater and constituent flux from the Mississippi River, which integrates 40% of the lower 48 United States. In the last half of the 20th century, the flux of nitrogen tripled, phosphorus concentration appears to have increased, and silicate concentration decreased. These changes result from landscape alterations over two centuries with an intensification of human activities that increased the flux of nitrogen and phosphorus particularly in the 1960s to 1980s. Evidence for eutrophication in the coastal ecosystem includes an increase in algal biomass, carbon accumulation from nutrient-enhanced production, worsening oxygen deficiency in the lower water column, and shifts in food web structure. The extent of the oxygen deficiency reaches 20,000 km2 of the inner continental shelf over long periods in summer with the potential for affecting commercially important fisheries in the Gulf. There is daily, weekly and seasonal variability in currents and stratification on the shelf and, therefore, no simple description of the couplings between nutrient delivery, carbon production in surface waters and delivery to and cycling in bottom waters. There are, however, multiple lines of evidence to implicate changes in riverine nutrient loads with overall primary and secondary production, carbon accumulation at the seabed, and low oxygen conditions on the shelf. The change in nutrient loads and responses of the northern Gulf coastal ecosystem, including widespread, severe seasonal hypoxia, parallel similar conditions in the coastal ocean on a global scale.

  19. Study on Optimization of Phase Offset at Adjacent Intersections

    Directory of Open Access Journals (Sweden)

    Yuanli GU

    2010-11-01

    Full Text Available Optimization of the phase offset at adjacent intersections is the key parameter regarding coordinated control of traffic signal for adjacent intersections, which decides the effect of the coordinated control for adjacent intersections. According to characters of saturated traffic flow of Chinese urban road, this thesis establishes a model for optimization of phase offset for adjacent interactions and finds a solution from such model by adopting genetic algorithm. The model is verified by actual traffic flow datum of two adjacent signal intersections on Changan Avenue. Then a comparison is made between the optimization result of such model and that of the existing mathematical method and SYNCHRO model, which indicates that the model established by this thesis can reduce the delay suffered by vehicles at the intersections and increase the traffic efficiency of the intersections.

  20. Complete dechlorination of 2,4-dichlorophenol in aqueous solution on palladium/polymeric pyrrole-cetyl trimethyl ammonium bromide/foam-nickel composite electrode

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Zhirong, E-mail: zrsun@bjut.edu.cn [College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124 (China); Wei, Xuefeng; Han, Yanbo; Tong, Shan [College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124 (China); Hu, Xiang, E-mail: huxiang99@163.com [College of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029 (China)

    2013-01-15

    Highlights: ► Pd/PPy-CTAB/foam-Ni electrode with high surface area and low Pd content was prepared. ► The composite electrode was applied to dechlorination of 2,4-DCP in aqueous solution. ► Complete dechlorination of 2,4-DCP was achieved with higher current efficiency. ► Removal efficiency kept 100% after 10 times dechlorination on the stable electrode. ► The electrochemically reductive activation energy was 25.8 kJ mol{sup −1} in this system. -- Abstract: The electrochemically reductive dechlorination of 2,4-dichlorophenol (2,4-DCP) in aqueous solution on palladium/polymeric pyrrole-cetyl trimethyl ammonium bromide/foam-nickel electrode (Pd/PPy-CTAB/foam-Ni electrode) was investigated in this paper. Pd/PPy-CTAB/foam-Ni electrode was prepared and characterized by cyclic voltammetry (CV), scanning electron microscope (SEM), X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) adsorption and inductively coupled plasma-atomic emission spectroscopy (ICP-AES). The influences of some experimental factors such as the dechlorination current, dechlorination time and the initial pH on the removal efficiency and the current efficiency of 2,4-DCP dechlorination on Pd/PPy-CTAB/foam-Ni electrode were studied. Complete removal of 2,4-DCP was achieved and the current efficiency of 47.4% could be obtained under the conditions of the initial pH of 2.2, the dechlorination current of 5 mA and the dechlorination time of 50 min when the initial 2,4-DCP concentration was 100 mg L{sup −1}. The analysis of high performance liquid chromatography (HPLC) identified that the intermediate products were 2-chlorophenol (2-CP) and 4-chlorophenol (4-CP). The final products were mainly phenol. Its further reduction product cyclohexanone was also detected. The electrocatalytic dechlorination pathways of 2,4-DCP on Pd/PPy-CTAB/foam-Ni electrode were discussed. The stability of the electrode was favorable that it could keep dechlorination efficiency at 100% after having been reused

  1. Loading effects of anterior cervical spine fusion on adjacent segments

    Directory of Open Access Journals (Sweden)

    Chien-Shiung Wang

    2012-11-01

    Full Text Available Adjacent segment degeneration typically follows anterior cervical spine fusion. However, the primary cause of adjacent segment degeneration remains unknown. Therefore, in order to identify the loading effects that cause adjacent segment degeneration, this study examined the loading effects to superior segments adjacent to fused bone following anterior cervical spine fusion. The C3–C6 cervical spine segments of 12 sheep were examined. Specimens were divided into the following groups: intact spine (group 1; and C5–C6 segments that were fused via cage-instrumented plate fixation (group 2. Specimens were cycled between 20° flexion and 15° extension with a displacement control of 1°/second. The tested parameters included the range of motion (ROM of each segment, torque and strain on both the body and inferior articular process at the superior segments (C3–C4 adjacent to the fused bone, and the position of the neutral axis of stress at under 20° flexion and 15° extension. Under flexion and Group 2, torque, ROM, and strain on both the bodies and facets of superior segments adjacent to the fused bone were higher than those of Group 1. Under extension and Group 2, ROM for the fused segment was less than that of Group 1; torque, ROM, and stress on both the bodies and facets of superior segments adjacent to the fused bone were higher than those of Group 1. These analytical results indicate that the muscles and ligaments require greater force to achieve cervical motion than the intact spine following anterior cervical spine fusion. In addition, ROM and stress on the bodies and facets of the joint segments adjacent to the fused bone were significantly increased. Under flexion, the neutral axis of the stress on the adjacent segment moved backward, and the stress on the bodies of the segments adjacent to the fused bone increased. These comparative results indicate that increased stress on the adjacent segments is caused by stress-shielding effects

  2. Coupled transfers; Transferts couples

    Energy Technology Data Exchange (ETDEWEB)

    Nicolas, X.; Lauriat, G.; Jimenez-Rondan, J. [Universite de Marne-la-Vallee, Lab. d' Etudes des Transferts d' Energie et de Matiere (LETEM), 77 (France); Bouali, H.; Mezrhab, A. [Faculte des Sciences, Dept. de Physique, Lab. de Mecanique et Energetique, Oujda (Morocco); Abid, C. [Ecole Polytechnique Universitaire de Marseille, IUSTI UMR 6595, 13 Marseille (France); Stoian, M.; Rebay, M.; Lachi, M.; Padet, J. [Faculte des Sciences, Lab. de Thermomecanique, UTAP, 51 - Reims (France); Mladin, E.C. [Universitaire Polytechnique Bucarest, Faculte de Genie Mecanique, Bucarest (Romania); Mezrhab, A. [Faculte des Sciences, Lab. de Mecanique et Energetique, Dept. de Physique, Oujda (Morocco); Abid, C.; Papini, F. [Ecole Polytechnique, IUSTI, 13 - Marseille (France); Lorrette, C.; Goyheneche, J.M.; Boechat, C.; Pailler, R. [Laboratoire des Composites ThermoStructuraux, UMR 5801, 33 - Pessac (France); Ben Salah, M.; Askri, F.; Jemni, A.; Ben Nasrallah, S. [Ecole Nationale d' Ingenieurs de Monastir, Lab. d' Etudes des Systemes Thermiques et Energetiques (Tunisia); Grine, A.; Desmons, J.Y.; Harmand, S. [Laboratoire de Mecanique et d' Energetique, 59 - Valenciennes (France); Radenac, E.; Gressier, J.; Millan, P. [ONERA, 31 - Toulouse (France); Giovannini, A. [Institut de Mecanique des Fluides de Toulouse, 31 (France)

    2005-07-01

    This session about coupled transfers gathers 30 articles dealing with: numerical study of coupled heat transfers inside an alveolar wall; natural convection/radiant heat transfer coupling inside a plugged and ventilated chimney; finite-volume modeling of the convection-conduction coupling in non-stationary regime; numerical study of the natural convection/radiant heat transfer coupling inside a partitioned cavity; modeling of the thermal conductivity of textile reinforced composites: finite element homogenization on a full periodical pattern; application of the control volume method based on non-structured finite elements to the problems of axisymmetrical radiant heat transfers in any geometries; modeling of convective transfers in transient regime on a flat plate; a conservative method for the non-stationary coupling of aero-thermal engineering codes; measurement of coupled heat transfers (forced convection/radiant transfer) inside an horizontal duct; numerical simulation of the combustion of a water-oil emulsion droplet; numerical simulation study of heat and mass transfers inside a reactor for nano-powders synthesis; reduction of a combustion and heat transfer model of a direct injection diesel engine; modeling of heat transfers inside a knocking operated spark ignition engine; heat loss inside an internal combustion engine, thermodynamical and flamelet model, composition effects of CH{sub 4}H{sub 2} mixtures; experimental study and modeling of the evolution of a flame on a solid fuel; heat transfer for laminar subsonic jet of oxygen plasma impacting an obstacle; hydrogen transport through a A-Si:H layer submitted to an hydrogen plasma: temperature effects; thermal modeling of the CO{sub 2} laser welding of a magnesium alloy; radiant heat transfer inside a 3-D environment: application of the finite volume method in association with the CK model; optimization of the infrared baking of two types of powder paints; optimization of the emission power of an infrared

  3. Vertical random vibration analysis of adjacent building induced by highway traffic load

    Directory of Open Access Journals (Sweden)

    Wentao Xu

    2016-08-01

    Full Text Available Vehicle–pavement coupling systems may produce strong vertical random vibration due to the road surface unevenness and then further induce random vibration of adjacent buildings. It is usually difficult to numerical analyze efficiently as the model precision and calculation scale of complicated random analysis. In this article, a longitudinal infinite Kirchhoff plate with Kelvin foundation is employed to model the pavement system, and by proving the symplectic orthogonal characteristic for the damped chain substructure, the infinitely long road surface is regarded as a periodic chain-type substructure, the model is accurate, and computation scale is reduced. Models of a half vehicle and an adjacent building are coupled to the plate to produce a unified finite element model. The plate element stiffness matrix is formulated in the coordinate moving with the load, a typical model of road substructure is built, and the two-dimensional moving element method of vertical coupling random vibration is formulated, and then the time-varying non-stationary random vibration may be transformed into time-invariant stationary system. Using the pseudo-excitation method, vertical dynamic responses of the unified model of vibration source, supporting structure, and vibrated structure are analyzed. The computation efficiency of this method is numerically justified and some vibration influence rules of vehicle to building are drawn.

  4. Post Hartree–Fock and DFT Studies on Pyrrole···Nitrogen and Pyrrole···Carbon Monoxide Molecules

    Directory of Open Access Journals (Sweden)

    P. Kolandaivel

    2002-07-01

    Full Text Available Abstract: The hydrogen bonded and van der Waals isomers of pyrrole···nitrogen and pyrrole···carbon monoxide have been studied using ab initio and density functional theory methods. Complex geometries and total energies of the isomers have been determined at HF, MP2, B3LYP and B3PW91 levels of theory employing 6-31G* basis set. For pyrrole···nitrogen complex, only two isomers have stable structure and the more stable one is found to be the hydrogen bonded isomer. Among the five isomers of pyrrole···carbon monoxide complex, the hydrogen bonded isomer is found to be the most stable form. The interaction energy for all these isomers have been calculated after eliminating the basis set superposition errors by using the full counterpoise correction method. Chemical hardness, chemical potential have been calculated and are used to study the stability of the molecules.

  5. EFSA CEF Panel (EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids), 2015. Scientific Opinion on Flavouring Group Evaluation 77, Revision 2 (FGE.77Rev2): Consideration of Pyridine, Pyrrole and Quinoline Derivatives evaluated by JECFA (63rd meeting) structurally related, to Pyridine, Pyrrole, Indole and Quinoline Derivatives evaluated by EFSA in FGE.24Rev2 (2013)

    DEFF Research Database (Denmark)

    Beltoft, Vibe Meister; Nørby, Karin Kristiane

    evaluation is necessary, as laid down in Commission Regulation (EC) No 1565/2000. The present consideration concerns a group of 22 pyridine, pyrrole and quinoline derivatives evaluated by JECFA (63rd meeting). The revision of this consideration is made since additional toxicity data have become available...

  6. Sealing coupling. [LMFBR

    Science.gov (United States)

    Pardini, J.A.; Brubaker, R.C.; Rusnak, J.J.

    1982-09-20

    Disclosed is a remotely operable releasable sealing coupling which provides fluid-tight joinder of upper and a lower conduit sections. Each conduit section has a concave conical sealing surface adjacent its end portion. A tubular sleeve having convex spherical ends is inserted between the conduit ends to form line contact with the concave conical end portions. An inwardly projecting lip located at one end of the sleeve cooperates with a retaining collar formed on the upper pipe end to provide swivel capture for the sleeve. The upper conduit section also includes a tapered lower end portion which engages the inside surface of the sleeve to limit misalignment of the connected conduit sections.

  7. Gas samples of Afghanistan and adjacent areas (gasafg.shp)

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — This shapefile contains points that describe the location of gas samples collected in Afghanistan and adjacent areas and the results of organic geochemical analysis.

  8. Silica sulfuric acid: a reusable solid catalyst for one pot synthesis of densely substituted pyrrole-fused isocoumarins under solvent-free conditions

    Directory of Open Access Journals (Sweden)

    Sudipta Pathak

    2013-11-01

    Full Text Available A convenient and efficient methodology for the synthesis of densely substituted pyrrole-fused isocoumarins, which employs solid-supported silica sulfuric acid (SSA as catalyst, has been developed. When the mixture of ninhydrin adducts of acetylacetone/ethyl acetoacetate and primary amines was heated on the solid surface of SSA under solvent-free conditions, the pyrrole-fused isocoumarins were formed in good yields. This synthetic method has several advantages such as the employment of solvent-free reaction conditions without the use of any toxic reagents and metal catalysts, the ease of product isolation, the use of a recyclable catalyst, the low cost, the easy availability of the starting materials, and the excellent yields of products.

  9. Electrochemical dechlorination of chloroform in neutral aqueous solution on palladium/foam-nickel and palladium/polymeric pyrrole film/foam-nickel electrodes

    Institute of Scientific and Technical Information of China (English)

    SUN Zhirong; LI Baohua; HU Xiang; SHI Min; HOU Qingnan; PENG Yongzhen

    2008-01-01

    Electrochemical dechlonnafion of chloroform in neutral aqueous solution was investigated using palladium-loaded electrodes at ambient temperature.Palladium/foam-nickel (Pd/foam-Ni) and palladium/polymeric pyrrole film/foam-nickel (Pd/PPy/foam-Ni)composite electrodes which provided catalytic surface for reductive dechiorination of chloroform in aqueous solution were prepared using an electrodepositing method.Scanning electron microscope (SEM) micrographs showed that polymeric pyrrole film modified the electrode-surface characteristics and resulted in the uniform dispersion of needle-shaped palladium particles on foam-Ni supporting electrode.The experimental results of dechlorination indicated that the removal efficiency of chloroform and current efficiency in neutral aqueous solution on Pd/PPy/foam-Ni electrode could be up to 36.8% and 33.0% at dechlorination current of 0.1 mA and dechlorination time of 180 rain,which is much higher than that of Pd/foam-Ni electrode.

  10. Ollier's disease in association with adjacent fibromatosis

    Energy Technology Data Exchange (ETDEWEB)

    Al-Ismail, Khalid; Torreggiani, William C.; Munk, Peter L. [Department of Radiology, Vancouver General Hospital, University of British Columbia, 899 West l2th Avenue, Vancouver, BC (Canada); O' Connell, John X.; Nicolaou, Savvakis [Department of Pathology, Vancouver General Hospital, University of British Columbia, 899 West l2th Avenue, Vancouver, BC (Canada); Masri, Bassam A. [Department of Orthopaedics, Vancouver General Hospital, University of British Columbia, 899 West l2th Avenue, Vancouver, BC (Canada)

    2002-08-01

    Ollier's disease (enchondromatosis) is a nonhereditary disorder of mesodermal dysplasia. It is characterized by the presence of multiple enchondromas that typically affect the metaphyseal ends of bones. The association of Ollier's disease with adjacent fibromatosis has, to our knowledge, not been previously described. We report a case of Ollier's disease in association with soft tissue fibromatosis adjacent to the involved upper arm. (orig.)

  11. Trimethoxybenzene- and trimethylbenzene-based compounds bearing imidazole, indole and pyrrole groups as recognition units: synthesis and evaluation of the binding properties towards carbohydrates.

    Science.gov (United States)

    Rosien, Jan-Ruven; Seichter, Wilhelm; Mazik, Monika

    2013-10-14

    The aim of the study was to evaluate the potential of trimethoxybenzene- and trimethylbenzene-based compounds bearing imidazole or indole groups as recognition sites in the complexation of carbohydrates. Representatives of these compounds were prepared and their binding properties toward selected carbohydrates evaluated. The results of the binding studies were compared with those obtained for the prepared pyrrole bearing analogues and for the previously described triethylbenzene-based receptors.

  12. The activity of the pyrrole insecticide chlorfenapyr in mosquito bioassay: towards a more rational testing and screening of non-neurotoxic insecticides for malaria vector control

    OpenAIRE

    Oxborough, RM; N'Guessan, R.; Jones, R.; Kitau, J; Ngufor, C; Malone, D; Mosha, FW; Rowland, MW

    2015-01-01

    Background\\ud The rapid selection of pyrethroid resistance throughout sub-Saharan Africa is a serious threat to malaria vector control. Chlorfenapyr is a pyrrole insecticide which shows no cross resistance to insecticide classes normally used for vector control and is effective on mosquito nets under experimental hut conditions. Unlike neurotoxic insecticides, chlorfenapyr owes its toxicity to disruption of metabolic pathways in mitochondria that enable cellular respiration. A series of exper...

  13. A Convenient Method for the Preparation of 1,5-Diaryl-3-(arylamino)-I H-pyrrol-2(5 H)-ones

    Institute of Scientific and Technical Information of China (English)

    Ghashang, Majid; Shaterian, Hamid Reza~

    2011-01-01

    A simple and eco-friendly method for the preparation of 1,5-diaryl-3-(arylamino)-lH-pyrrol-2(5H)-ones via the cyclo-condensation reaction of aldehydes, amines and ethyl pyruvate in the presence of silica supported ferric chlo- ride (SiO2-FeCl3) as reusable heterogeneous catalyst is described. The present methodology offers several advantages such as excellent yields, simple procedure and short reaction times.

  14. Synthesis and Charge Transport Properties of Polymers Derived from Oxidation of 1-H-1’(6-pyrrol-1-yl)-hexyl-4,4’-bipyridinium

    Science.gov (United States)

    1988-08-15

    platinized poly(3- methylthiophene),7b a viologen /quinone polymer, 9 ferrocyanide-loaded protonated poly(4-vinylpyridine),l 0 and electroactive metal oxides...article describes the synthesis and electrochemical properties of redox polymers, having a poly- pyrrole backbone and viologen subunits, derived from...study aspects of the charge transport behavior of the viologen redox system. Poly(P-V-Me2 ) and poly(P-V-H2+ ) have been used to investigate the

  15. Synthese des ABCD-Ringsystems und absolute Stereochemie des Pyrrol-Imidazol-Alkaloids Palau'amin aus dem Meeresschwamm Stylotella aurantium

    OpenAIRE

    Jacquot, Delphine

    2003-01-01

    Die Pyrrol-Imidazol-Alkaloide bilden eine Familie von etwa 90 Naturstoffen, die ausschliesslich aus Meeresschwämmen isoliert worden sind. Eine wichtige Untergruppe bilden die cyclischen Monomeren des Oroidins (14). Zu diesen gehört das in Phakellia mauritiana gefundene, cytotoxische Dibromphakellstatin (20), welches eine grosse Herausforderung an den Synthetiker repräsentiert. Die Struktur weist ein gespanntes tetracyclisches System mit benachbarten tertiären und quaternären stereogenen Zentr...

  16. 2,2′,5,5′-Tetramethyl-1,1′-(hexane-1,6-diyldi-1H-pyrrole

    Directory of Open Access Journals (Sweden)

    Ana C. Santos

    2009-07-01

    Full Text Available The molecule of the title compound, C18H28N2, composed of two 2,5-dimethylpyrrole groups linked by a hexane chain, lies across a crystallographic inversion centre. The mean plane of the pyrrole ring is almost perpendicular to the mean plane of the central chain, making a dihedral angle of 89.09 (8°. The crystal structure is stabilized by intermolecular C—H...π interactions.

  17. Antitumor Activity of a 5-Hydroxy-1H-Pyrrol-2-(5H-One-Based Synthetic Small Molecule In Vitro and In Vivo.

    Directory of Open Access Journals (Sweden)

    Yunyun Geng

    Full Text Available Alternative chemo-reagents are in great demand because chemotherapy resistance is one of the major challenges in current cancer treatment. 5-hydoxy-1H-pyrrol-2-(5H-one is an important N-heterocyclic scaffold that is present in natural products and medicinal chemistry. However, its antitumor activity has not been systematically explored. In this study, we screened a panel of 5-hydoxy-1H-pyrrol-2-(5H-one derivatives and identified compound 1d as possessing strong anti-proliferative activity in multiple cancer cell lines. Cell cycle analysis revealed that 1d can induce S-phase cell cycle arrest and that HCT116 was sensitive to 1d-induced apoptosis. Further analysis indicated that 1d preferentially induced DNA damage and p53 activation in HCT116 cells and that 1d-induced apoptosis is partly dependent on p53. Furthermore, we showed that 1d significantly suppressed tumor growth in xenograft tumor models in vivo. Taken together, our results suggest that 5-hydoxy-1H-pyrrol-2-(5H-one derivatives bear potential antitumor activity and that 1d is an effective agent for cancer treatment.

  18. Synthesis and antitumor activity of duocarmycin derivatives: modification at C-8 position of A-ring pyrrole compounds bearing the simplified DNA-binding groups.

    Science.gov (United States)

    Amishiro, N; Nagamura, S; Murakata, C; Okamoto, A; Kobayashi, E; Asada, M; Gomi, K; Tamaoki, T; Okabe, M; Yamaguchi, N; Yamaguchi, K; Saito, H

    2000-02-01

    A series of the 8-O-substituted A-ring pyrrole derivatives of duocarmycin bearing the simplified DNA-binding moieties such as cinnamoyl or heteroarylacryloyl groups were synthesized, and evaluated for in vitro anticellular activity against HeLa S3 cells and in vivo antitumor activity against murine sarcoma 180 in mice. In addition, the stability of the 8-O-substituted analogues in aqueous solution and the conversion to their active form (cyclopropane compound) from the 8-O-substituted analogues in mice or human serum were examined. The 8-O-substituted A-ring pyrrole derivatives bearing the simplified DNA-binding moieties showed remarkably potent in vivo antitumor activity and low peripheral blood toxicity compared with the 8-O-substituted A-ring pyrrole derivatives having the trimethoxyindole skeleton in segment-B (Seg-B), which were equal to 8-O-[(N-methylpiperazinyl)carbonyl] derivatives of 4'-methoxycinnamates and 4'-methoxy-beta-heteroarylacrylates. Moreover, among 8-O-substituted analogues, several compounds can be chemically or enzymatically converted to their active form in human serum. This result indicated that new 8-O-substituted derivatives were different prodrugs from KW-2189 and 8-O-substituted analogues being the same type of prodrug as KW-2189.

  19. 5-Benzoyl-2-(5-bromo-1H-indol-3-yl-4-(4-methoxyphenyl-1H-pyrrole-3-carbonitrile

    Directory of Open Access Journals (Sweden)

    G. Vimala

    2016-05-01

    Full Text Available In the title compound, C27H18BrN3O, the indole and central pyrrole ring systems are inclined to one another by 13.15 (15°. The carbonitrile group is almost coplanar with its attached pyrrole ring, the C[triple-bond]N bond making a dihedral angle of 1.9 (2° with the ring plane. The 4-methoxybenzene ring and the benzoyl ring are inclined to the central pyrrole ring by 55.1 (2 and 51.5 (2°, respectively. The dihedral angle between these two benzene rings is 37.68 (17°. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(16 ring motif. The dimers are linked by offset π–π interactions [intercentroid distance = 3.614 (2 Å], which leads to the formation of chains propagating in the [010] direction.

  20. A mixed experimental and DFT study on ethyl 4-[3-(4-dimethylamino-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

    Science.gov (United States)

    Singh, R. N.; Rawat, Poonam; Sahu, Sangeeta

    2014-05-01

    A new pyrrole containing chalcone, ethyl 4-[3-(4-dimethylamino-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (EDPADPC) derived from ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate and 4-dimethylamino-benzaldehyde has been characterized by spectroscopic techniques (1H NMR, UV-Visible, FT-IR) and results have been compared by means of theoretical findings. A combined experimental and theoretical vibrational analysis identified red shifts in vNH and vCO indicating the formation of dimer in the solid state. The binding energy of dimer has been evaluated as 9.89 kcal/mol and the strength and nature of hydrogen bonding have also been analyzed in detail. The DFT derived reactivity descriptors indicate that EDPADPC is suitable for the formation of new heterocyclic compounds. The first hyperpolarizability (β0) of EDPADPC has been computed and found to be 62.0226 × 10-30 indicating its use as non-linear optical (NLO) material.

  1. Electrodeposition of (pyrrole-co-phenol) on steel surfaces in mixed electrolytes of oxalic acid and DBSA

    Energy Technology Data Exchange (ETDEWEB)

    Mahmoudian, M.R., E-mail: M_R_mahmoudian@yahoo.com [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Alias, Y.; Basirun, W.J. [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia)

    2010-12-01

    Poly (pyrrole-co-phenol) (co-PyPh) was synthesised using cyclic voltammetry in the mixture of dodecyl benzene sulphonic acid (DBSA) with oxalic acid solution on steel electrodes. The morphology and compositions were characterized by Field Emission Scanning Electron Microscopy (FESEM), Fourier Transform Infrared Spectroscopy (FTIR) techniques and Energy-dispersive X-ray spectroscopy (EDX). Electrode/co-PyPh/electrolyte system was studied in 0.1 M NaCl solutions by Electrochemical Impedance Spectroscopy (EIS). The Warburg impedance observed in mid frequency region is an evidence of the effective barrier behaviour of coating. The results of EDX indicate that the content of doped sulphur can influence the morphology of co-PyPh. Three dissimilar morphologies of co-PyPh and different amount of doped sulphur in co-PyPh are observed. The existence of phenol monomer leads to a decrease in the amount of doped sulphur in co-PyPh compared with synthesised polypyrrole (PPy) in the same environment.

  2. Electrochemical characteristics of coated steel with poly(N-methyl pyrrole) synthesized in presence of ZnO nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Mahmoudian, M.R., E-mail: M_R_mahmoudian@yahoo.com [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Department of Chemistry, Masjed-Soleiman Branch, Islamic Azad University, Masjed-Soleiman (Iran, Islamic Republic of); Basirun, W.J.; Alias, Y. [Department of Chemistry, University of Malaya, Kuala Lumpur 50603 (Malaysia); Khorsand Zak, A. [Low Dimensional Materials Research Center, Department of Physics, University of Malaya, 50603 Kuala Lumpur (Malaysia)

    2011-10-31

    Poly(N-methyl pyrrole) (PMPy) coating was electrodeposited on steel substrates in mixed electrolytes of dodecyl benzene sulphonic acid with oxalic acid in the absence and the presence of ZnO nanoparticles (NPs). The morphology and compositions were characterized by Field Emission Scanning Electron Microscopy (FESEM), Fourier Transform Infrared Spectroscopy and Energy-dispersive X-ray spectroscopy. Electrode/coating/electrolyte system was studied by Electrochemical Impedance Spectroscopy. The comparison between the pore resistance (R{sub po}) of synthesized PMPy in the absence and presence of ZnO NPs indicated that the existence of ZnO increased the R{sub po} of the coating. The FESEM micrographs indicated that the size of micro-spherical grains in the morphology of PMPy is significantly reduced and the surface area of PMPy is increased with the presence of ZnO NPs. The increase of the ability to interact with the ions liberated during the corrosion reaction of steel and the increase of the rate probability for the occurrence of cathodic reduction of oxygen on the PMPy with the increase of the surface area can be considered as reasons for improvement of protective properties of synthesized PMPy in the presence of ZnO NPs.

  3. Characterization of poly pyrrole/montmorillonite electro polymerised onto Pt; Caracterizacao de filmes PPy/montmorilonita eletropolimerizados sobre Pt

    Energy Technology Data Exchange (ETDEWEB)

    Castagno, K.R.L., E-mail: katiarlc@pelotas.ifsul.edu.b [Instituto Federal Sul-rio-grandense (IFSul), RS (Brazil). Dept. de Quimica; Azambuja, D.S.; Dalmoro, V.; Mauller, R.S. [Universidade Federal do Rio Grande do Sul (UFRGS), Pelotas, RS (Brazil). Inst. de Quimica

    2010-07-01

    In this study films of polypyrrole/montmorillonite (PPy/MT) were electropolymerized on platinum in order to evaluate the performance of this technique in the preparation of nanocomposite materials and to determine the thermal properties and conductivity of the composites. The films were synthesized from a solution containing pyrrole, dodecylbenzene sulfonate, acid and two types of clays: montmorillonite-Na + (MT-Na) and montmorillonite-30B (MT-M). The characterization of the films we have used FT-IR, TEM, XRD, TGA, DSC and resistivity measurement by the four-point van der Pauw method. The study showed that the adopted method of exfoliation and the electropolymerization method used, allows obtaining nanocomposite materials. Analyses of FT-IR, TEM and XRD show that the clays are exfoliated in the polymer matrix. Thermal analysis of the films indicates that the addition of clay reflects an enhancement in the thermal properties of the matrix of PPy, but decreases the conductivity of the same. (author)

  4. Effect of non-electroactive additives on the early stage pyrrole electropolymerization on indium tin oxide electrodes

    Energy Technology Data Exchange (ETDEWEB)

    Castro-Beltran, A. [Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Ave. Pedro de Alba s/n, Ciudad Universitaria, C.P. 66451 San Nicolás de los Garza, N.L. (Mexico); Centro de Innovación Investigación y Desarrollo en Ingeniería y Tecnología (CIIDIT), Universidad Autónoma de Nuevo León, PIIT-Monterrey C.P. 66600 Apodaca, N.L. (Mexico); Dominguez, C.; Bahena-Uribe, D. [Centro Investigación en Ingeniería y Ciencias Aplicadas (CIICAp), Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Col. Chamilpa, C.P. 62209 Cuernavaca, Mor. (Mexico); Sepulveda-Guzman, S., E-mail: selene.sepulvedagz@uanl.edu.mx [Facultad de Ingeniería Mecánica y Eléctrica, Universidad Autónoma de Nuevo León, Ave. Pedro de Alba s/n, Ciudad Universitaria, C.P. 66451 San Nicolás de los Garza, N.L. (Mexico); Centro de Innovación Investigación y Desarrollo en Ingeniería y Tecnología (CIIDIT), Universidad Autónoma de Nuevo León, PIIT-Monterrey C.P. 66600 Apodaca, N.L. (Mexico); Cruz-Silva, R. [Research Center for Exotic NanoCarbon, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553 (Japan)

    2014-09-01

    The use of non-electroactive additives during electrodeposition of conducting polymers has long been used to modify the properties of deposited films. These additives can improve the adhesion, and not only change the morphology and deposition rate but also modify the chemical composition of the electrodeposited polymer. Several compounds have been used to modify deposition of polypyrrole; however, there is no systematic study of these compounds. In this work, we comparatively studied several water soluble chemical compounds, a cationic polymer, an anionic polymer, a cationic surfactant, and an anionic surfactant during potentiostatic electrodeposition of polypyrrole. In order to study the effect of these compounds on the interface, where the electrochemical polymerization takes place, we used electrochemical impedance spectroscopy. The morphology during the initial stage of growth was studied by atomic force microscopy, whereas the resulting polypyrrole films were observed by scanning electron microscopy. - Highlights: • Early-stage polymerization polypyrrole particles on indium tin oxide (ITO). • Anionic additives promote pyrrole oxidation and polypyrrole film growth on ITO. • Cationic polyelectrolyte promotes adhesion between ITO and polypyrrole film. • Non-electroactive additives strongly influence polypyrrole nucleation on ITO.

  5. Electropolymerization of pyrrole and immobilization of glucose oxidase in a flow system: influence of the operating conditions on analytical performance.

    Science.gov (United States)

    Vidal, J C; Garcia, E; Castillo, J R

    1998-03-01

    The in situ potentiostatic electropolymerization of pyrrole (Py) on a Pt electrode in a thin-layer amperometric cell and the entrapment of the enzyme glucose oxidase (GOx) for the determination of glucose are reported. Polypyrrole (PPy) is directly formed by continuous passage of a buffered solution of the monomer (0.4 M) and enzyme (250 U mL-1) at pH 7 at a flow rate of 0.05-0.1 mL min-1 under a constant applied potential of +0.85 V vs Ag/AgCl decreases. The electrosynthesis of PPy by injection of 500 microL of a Py + GOx solution in a carrier electrolyte consisting of 0.05 M phosphate buffer and 0.1 M KCl at pH 7.0 was also assayed. The influence of the electropolymerization conditions on the analytical response of the sensor to glucose was investigated. The analytical performance of the PPy/GOx sensor was also studied in terms of durability and storage life, as well as selectivity against electroactive species such as ascorbic acid and uric acid as a function of the thickness of the polymer film formed.

  6. Biofabrication Using Pyrrole Electropolymerization for the Immobilization of Glucose Oxidase and Lactate Oxidase on Implanted Microfabricated Biotransducers

    Directory of Open Access Journals (Sweden)

    Christian N. Kotanen

    2014-03-01

    Full Text Available The dual responsive Electrochemical Cell-on-a-Chip Microdisc Electrode Array (ECC MDEA 5037 is a recently developed electrochemical transducer for use in a wireless, implantable biosensor system for the continuous measurement of interstitial glucose and lactate. Fabrication of the biorecognition membrane via pyrrole electropolymerization and both in vitro and in vivo characterization of the resulting biotransducer is described. The influence of EDC-NHS covalent conjugation of glucose oxidase with 4-(3-pyrrolyl butyric acid (monomerization and with 4-sulfobenzoic acid (sulfonization on biosensor performance was examined. As the extent of enzyme conjugation was increased sensitivity decreased for monomerized enzymes but increased for sulfonized enzymes. Implanted biotransducers were examined in a Sprague-Dawley rat hemorrhage model. Resection after 4 h and subsequent in vitro re-characterization showed a decreased sensitivity from 0.68 (±0.40 to 0.22 (±0.17 µA·cm−2·mM−1, an increase in the limit of detection from 0.05 (±0.03 to 0.27 (±0.27 mM and a six-fold increase in the response time from 41 (±18 to 244 (±193 s. This evidence reconfirms the importance of biofouling at the bio-abio interface and the need for mitigation strategies to address the foreign body response.

  7. Electrochemical synthesis of Poly[3, 4-Propylenedioxythiophene-co-N-Phenylsulfonyl Pyrrole]: Morphological, electrochemical and spectroscopic characterization

    Directory of Open Access Journals (Sweden)

    2011-06-01

    Full Text Available Electroactive random copolymers of 3,4-Propylenedioxythiophene (ProDOT and N-Phenylsulfonyl Pyrrole (PSP were electrochemically synthesized on single carbon fiber microelectrode (SCFME by cyclic voltammetry (CV. Fourier Transform Infrared-Attenuated Total Reflectance (FTIR-ATR measurements indicate the inclusion of PSP into the copolymer structure. The influence of feed ratios on the copolymers was studied by CV and electrochemical impedance spectroscopy (EIS and equivalent circuit modelling (ECM. The morphologies and film thicknesses of copolymers were characterized by scanning electron microscopy (SEM and atomic force microscopy (AFM. The results have shown that the principal changes in morphology, conductivity, porous nature and thickness of Poly(ProDOT-co-PSP film depend on the concentration of PSP. The strong electron-withdrawing sulfonyl group substitution on PSP significantly inhibited electrochemical copolymerization. Semicircular characteristics at Nyquist plots reflected an increasing trend with the increase of PSP concentration in the feed at high frequency. The semicircular characteristic of the copolymer film is useful for the bioelectrochemical sensor applications.

  8. Sub-10 nm Platinum Nanocrystals with Size and Shape Control: Catalytic Study for Ethylene and Pyrrole Hydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Tsung, Chia-Kuang; Kuhn, John N.; Huang, Wenyu; Aliaga, Cesar; Hung, Ling-I; Somorjai, Gabor A.; Yang, Peidong

    2009-03-02

    Platinum nanocubes and nanopolyhedra with tunable size from 5 to 9 nm were synthesized by controlling the reducing rate of metal precursor ions in a one-pot polyol synthesis. A two-stage process is proposed for the simultaneous control of size and shape. In the first stage, the oxidation state of the metal ion precursors determined the nucleation rate and consequently the number of nuclei. The reaction temperature controlled the shape in the second stage by regulation of the growth kinetics. These well-defined nanocrystals were loaded into MCF-17 mesoporous silica for examination of catalytic properties. Pt loadings and dispersions of the supported catalysts were determined by elemental analysis (ICP-MS) and H2 chemisorption isotherms, respectively. Ethylene hydrogenation rates over the Pt nanocrystals were independent of both size and shape and comparable to Pt single crystals. For pyrrole hydrogenation, the nanocubes enhanced ring-opening ability and thus showed a higher selectivity to n-butylamine as compared to nanopolyhedra.

  9. Maleimides (1 H-pyrrole-2,5-diones) as molecular indicators of anoxygenic photosynthesis in ancient water columns

    Science.gov (United States)

    Grice, Kliti; Gibbison, Robert; Atkinson, Jane E.; Schwark, Lorenz; Eckardt, Christian B.; Maxwell, James R.

    1996-10-01

    Maleimides (1 H-pyrrole-2,5-diones), degradation products of photosynthetic tetrapyrrole pigments, have been found for the first time in the polar fraction of the solvent extracts of two marine sediments deposited in restricted basins: Kupferschiefer (Permian) and Serpiano shale (Mid-Triassic). GC and GC—MS analyses of the TBDMS ( tertiary-butyldimethylsilyl) derivatives show a simple component distribution, dominated by Me Et maleimide, mainly of planktonic origin; Me n-Pr and Me i-Bu maleimides, present in low abundance, are thought on structural grounds to be derived from the bacteriochlorophylls c, d, or e of Chlorobiaceae (anoxygenic green sulfur bacteria). This is confirmed for Kupferschiefer by isotope ratio monitoring (irm) GCMS which shows them to be enriched in 13C as a result of their photosynthetic carbon assimilation, which takes place by the reversed tricarboxylic acid (TCA) cycle. The structurally more specific Me i-Bu maleimide is, however, slightly more enriched in 13C than Me n-Pr maleimide, suggesting that the latter is derived in part from reduction of the C 3-acid substituent at C-17 of phytoplanktonic chlorophyll. These results provide evidence for the existence in both depositional settings of microbial communities containing Chlorobiaceae. In turn, this indicates that there must have been periods when the water column was highly stratified and anoxia extended into the zone of light penetration.

  10. Early verb constructions in French: adjacency on the left edge.

    Science.gov (United States)

    Veneziano, Edy; Clark, Eve V

    2016-11-01

    Children acquiring French elaborate their early verb constructions by adding adjacent morphemes incrementally at the left edge of core verbs. This hypothesis was tested with 2657 verb uses from four children between 1;3 and 2;7. Consistent with the Adjacency Hypothesis, children added clitic subjects first only to present tense forms (as in il saute 'he jumps'); modals to infinitives (as in faut sauter 'has to jump'); and auxiliaries to past participles (as in a sauté 'has jumped'). Only after this did the children add subjects to the left of a modal or auxiliary, as in elle veut sauter 'she wants to jump', or elle a sauté 'she has jumped'. The order in which these elements were added, and the development in the frequencies of the constructions, all support the predictions of the Adjacency Hypothesis for left edge development in early verb constructions.

  11. Laplacian versus adjacency matrix in quantum walk search

    Science.gov (United States)

    Wong, Thomas G.; Tarrataca, Luís; Nahimov, Nikolay

    2016-10-01

    A quantum particle evolving by Schrödinger's equation contains, from the kinetic energy of the particle, a term in its Hamiltonian proportional to Laplace's operator. In discrete space, this is replaced by the discrete or graph Laplacian, which gives rise to a continuous-time quantum walk. Besides this natural definition, some quantum walk algorithms instead use the adjacency matrix to effect the walk. While this is equivalent to the Laplacian for regular graphs, it is different for non-regular graphs and is thus an inequivalent quantum walk. We algorithmically explore this distinction by analyzing search on the complete bipartite graph with multiple marked vertices, using both the Laplacian and adjacency matrix. The two walks differ qualitatively and quantitatively in their required jumping rate, runtime, sampling of marked vertices, and in what constitutes a natural initial state. Thus the choice of the Laplacian or adjacency matrix to effect the walk has important algorithmic consequences.

  12. Emission of pesticides during drilling and deposition in adjacent areas

    Directory of Open Access Journals (Sweden)

    Heimbach, Udo

    2014-02-01

    Full Text Available In seven experiments seeds of maize, oil seed rape and barley, treated with neonicotinoids, were sown using pneumatic drilling equipment with deflectors attached in case of pneumatic suction systems. Directly adjacent to the drilled area of usually about 50 m width were replicated areas with bare soil as well as with crops. During maize (Zea mays drilling flowering oil seed rape (Brassica napus and during drilling of barley (Hordeum vulgare and oil seed rape flowering white mustard (Sinapis alba was adjacent. The amount of residues in the adjacent non crop areas in Petri dishes being distributed on the bare soil declined only slowly from 1 to 20 m distance from the area drilled. Seed batches with more abrasion and higher content of active substances in the dust resulted in higher residues off crop. After drilling of maize in four experiments in Petri dishes in adjacent non crop areas in 1-5 m distance between 0.02 and 0.40 g a.s./ha of neonicotinoids and in the adjacent oil seed rape a total of 0.05–0.80 g a.s./ha were detected. After drilling oil seed rape or barley these values were only 0.02–0.06 g a.s./ha in Petri dishes in non crop areas and 0.03-0.08 g a.s./ha in total in adjacent white mustard. In gauze net samplers installed vertically in 3 m distance in non crop areas up to seven times higher values were detected compared to Petri dishes.

  13. Pyrrole Hydrogenation over Rh(111) and Pt(111) Single-Crystal Surfaces and Hydrogenation Promotion Mediated by 1-Methylpyrrole: A Kinetic and Sum-Frequency Generation Vibrational Spectroscopy Study

    Energy Technology Data Exchange (ETDEWEB)

    Kliewer, Christopher J.; Bieri, Marco; Somorjai, Gabor A.

    2008-03-04

    Sum-frequency generation (SFG) surface vibrational spectroscopy and kinetic measurements using gas chromatography have been used to study the adsorption and hydrogenation of pyrrole over both Pt(111) and Rh(111) single-crystal surfaces at Torr pressures (3 Torr pyrrole, 30 Torr H{sub 2}) to form pyrrolidine and the minor product butylamine. Over Pt(111) at 298 K it was found that pyrrole adsorbs in an upright geometry cleaving the N-H bond to bind through the nitrogen evidenced by SFG data. Over Rh(111) at 298 K pyrrole adsorbs in a tilted geometry relative to the surface through the p-aromatic system. A pyrroline surface reaction intermediate, which was not detected in the gas phase, was seen by SFG during the hydrogenation over both surfaces. Significant enhancement of the reaction rate was achieved over both metal surfaces by adsorbing 1-methylpyrrole before reaction. SFG vibrational spectroscopic results indicate that reaction promotion is achieved by weakening the bonding between the N-containing products and the metal surface because of lateral interactions on the surface between 1-methylpyrrole and the reaction species, reducing the desorption energy of the products. It was found that the ring-opening product butylamine was a reaction poison over both surfaces, but this effect can be minimized by treating the catalyst surfaces with 1-methylpyrrole before reaction. The reaction rate was not enhanced with elevated temperatures, and SFG suggests desorption of pyrrole at elevated temperatures.

  14. Migration of PCBs from Sealants to Adjacent Material

    DEFF Research Database (Denmark)

    Andersen, Helle Vibeke; Gunnarsen, Lars Bo; Kampmann, Kristoffer

    2015-01-01

    adjacent to outdoor PCB-containing sealants. The samples were submitted to the laboratory for normal commercial assessment of PCB content in relation to the handling of waste from renovation works in Denmark. The results showed that the PBC concentration in the sealant not necessarily relate...

  15. Flow and edge scour in current adjacent to stone covers

    DEFF Research Database (Denmark)

    Petersen, Thor U.; Sumer, B. Mutlu; Bøgelund, Jon;

    2015-01-01

    This paper presents the results of an experimental investigation on edge scour adjacent to a stone cover laid on a sandy bed. The three-dimensional flow over the edge of the stone layer has been investigated by the use of particle image velocimetry. The flow measurements show a significant amount...

  16. Adjacent segment degeneration: observations in a goat spinal fusion study

    NARCIS (Netherlands)

    R.J.W. Hoogendoorn; M.N. Helder; P.I.J.M. Wuisman; R.A. Bank; V. Everts; T.H. Smit

    2008-01-01

    Study Design. The adjacent discs of 13 goats, originally used in a lumbar spinal fusion model study, were analyzed for symptoms of intervertebral disc degeneration by means of magnetic resonance imaging (MRI), macroscopy, and histology. These goats were followed for 6 months and the results were com

  17. Experimental Tape Casting of Adjacently Graded Materials for Magnetic Refrigeration

    DEFF Research Database (Denmark)

    Bulatova, Regina

    graded thin films. The motivation to create such adjacently segmented structures stemmed from a search of material and a materials design alternative to the expensive rare earth element gadolinium which is widely used as a magnetic regenerator in the emerging magnetic refrigeration technology...

  18. Measurement Methods to Determine Air Leakage Between Adjacent Zones

    Energy Technology Data Exchange (ETDEWEB)

    Hult, Erin L. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Dickerhoff, Darryl J. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Price, Phillip N. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2012-09-01

    Air leakage between adjacent zones of a building can lead to indoor air quality and energy efficiency concerns, however there is no existing standard for measuring inter-zonal leakage. In this study, synthesized data and field measurements are analyzed in order to explore the uncertainty associated with different methods for collecting and analyzing fan pressurization measurements to calculate interzone leakage.

  19. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    2015-01-01

    We study motivations for and outcomes of couples starting up a joint firm, using a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010, while comparing them to a set of comparable firms and couples. The main motivation for joint entrepreneurship is to create...

  20. Detection of J-coupling using atomic magnetometer

    Science.gov (United States)

    Ledbetter, Micah P.; Crawford, Charles W.; Wemmer, David E.; Pines, Alexander; Knappe, Svenja; Kitching, John; Budker, Dmitry

    2015-09-22

    An embodiment of a method of detecting a J-coupling includes providing a polarized analyte adjacent to a vapor cell of an atomic magnetometer; and measuring one or more J-coupling parameters using the atomic magnetometer. According to an embodiment, measuring the one or more J-coupling parameters includes detecting a magnetic field created by the polarized analyte as the magnetic field evolves under a J-coupling interaction.

  1. Chlorfenapyr: a pyrrole insecticide for the control of pyrethroid or DDT resistant Anopheles gambiae (Diptera: Culicidae) mosquitoes.

    Science.gov (United States)

    N'Guessan, R; Boko, P; Odjo, A; Akogbéto, M; Yates, A; Rowland, M

    2007-04-01

    Owing to the development and spread of pyrethroid resistance in Anopheles gambiae in Africa there is an urgent need to develop alternative insecticides to supplement the pyrethroids. Chlorfenapyr is a pyrrole insecticide first commercialized for the control of agricultural pests and termites. Performance against An. gambiae bearing kdr (pyrethroid and DDT resistance) or Ace-1(R) insensitive acetylcholinesterase (organophosphate and carbamate resistance) mechanisms was studied using a variety of adult bioassay tests including a simulated-experimental hut system (tunnel tests) that allows uninhibited mosquito behaviour/insecticide interactions. Strains resistant to pyrethroids and organophosphates showed no cross resistance to chlorfenapyr. In cone bioassays on treated netting the mortality of adult mosquitoes showed an unexpected curvilinear response, with highest mortality occurring at intermediate dosages. Adults expressed irritability to chlorfenapyr at higher dosages, which might explain the dosage-mortality trend. Toxic activity of chlorfenapyr was slow compared to conventional neurotoxic insecticides and additional mortality occurred between 24h and 72 h. In tunnel tests, the dosage-mortality trend showed a more typical sigmoid response and most mortality occurred during the first 24h. Mosquito penetration through the holed, treated netting showed only limited inhibition and blood-feeding was not inhibited. Mortality rates in the kdr strain exposed to chlorfenapyr treated netting in tunnel tests were much higher than with permethrin treated netting over the same 100-500 mg/m(2) dosage range. Chlorfenapyr has potential for malaria control in treated-net or residual spraying applications in areas where mosquitoes are pyrethroid resistant. For treated-net applications chlorfenapyr might be combined with pyrethroid as a mixture to provide personal protection as well as to give control of resistant mosquitoes.

  2. PTCA (1H-pyrrole-2,3,5-tricarboxylic acid) as a marker for oxidative hair treatment.

    Science.gov (United States)

    Petzel-Witt, Silvana; Meier, Sylvia I; Schubert-Zsilavecz, Manfred; Toennes, Stefan W

    2017-09-20

    Hair analysis for the assessment of alcohol or drug abstinence became a routine procedure in forensic toxicology. Hair coloration leading to loss of incorporated xenobiotics and to false negative results turned out to be a major problem. Currently only colored extracts provide hints of manipulations but not bleaching. A liquid chromatographic-mass spectrometric (LC-MSMS) method was developed and validated to determine 1H-pyrrole-2,3,5-tricarboxylic acid (PTCA), a major oxidation product of melanin. PTCA was determined in natural hair samples (n=21) after treatment with 3% hydrogen peroxide (H2 O2 ) for 30 or 40 min with concentrations up to 12% for 40 min. In another series, 12 natural hair samples were submitted to different coloration procedures (henna, tinting, semi-permanent and permanent dyeing, bleaching) and the changes in PTCA content were determined. A significant increase in the PTCA content was found for both incubation times and increasing H2 O2 concentrations. Coloration with henna or tinting had no influence on PTCA levels detected, but a significant increase was observed after semi-permanent and permanent dyeing and bleaching. As PTCA concentrations in natural hair were found to be in a range of hair. In case of naturally low melanin content (lightblond or white hair), no marked increase in PTCA may occur. The present study demonstrated that PTCA is formed during oxidative treatment of melanin in hair, which can be used to detect previous hair coloration including oxidation. This article is protected by copyright. All rights reserved.

  3. Single-step substitution of all the α, β-positions in pyrrole: choice of binuclear versus multinuclear complex of the novel polydentate ligand.

    Science.gov (United States)

    Ghorai, Debasish; Mani, Ganesan

    2014-04-21

    The α and β-positions of pyrrole were substituted with 3,5-dimethylpyrazolylmethyl groups in a single step that involved the reaction between 2,5-dimethylaminomethylpyrrole and 3,5-dimethylpyrazole-1-carbinol, affording 2,3,4,5-tetrakis(3,5-dimethylpyrazol-1-ylmethyl)pyrrole LH in 40% yield. The coordination chemistry of this new polydentate ligand LH was explored by synthesizing several Pd(II), Cu(I), and Ag(I) complexes. When LH was used as a neutral ligand with [Pd(COD)Cl2], AgBF4, and CuX (X = Cl and I), compartmental type binuclear Pd(II) and Ag(I) complexes such as [Pd2Cl4(μ-C4HN-2,3,4,5-(CH2Me2pz)4-N,N,N,N)] and [Ag2(μ-C4HN-2,3,4,5-(CH2Me2pz)4-N,N,N,N)(CH3CN)2](2+)[BF4(-)]2 and cage-like copper(I) complexes [Cu2(μ-X)(μ-C4HN-2,3,4,5-(CH2Me2pz)4-N,N,N,N)](+)[CuX2](-) (X = Cl and I) containing a halide ion bridging in a bent fashion were obtained, respectively. Conversely, when the same metal precursors were treated with LH in the presence of n-BuLi, the multinuclear complexes [Pd2Cl3(μ-C4N-2,3,4,5-(CH2Me2pz)4-N,N,N,N,N)], [(Cu2(μ-I){μ-C4N-2,3,4,5-(CH2Me2pz)4-N,N,N,N,N})2Cu](+)I(-), and [Ag4(μ-C4N-2,3,4,5-(CH2Me2pz)4-N,N,N,N)2](2+)[BF4(-)]2 were obtained. In addition, the treatment of LH with [Pd(OAc)2] gave the mononuclear complex, [Pd(OAc)(C4N-2,3,4,5-(CH2Me2pz)4-N,N,N)]. The chloride analogue of this complex was obtained by the reaction of LH with [Pd(COD)Cl2] in the presence of triethylamine. The structures of all complexes were determined by single-crystal X-ray diffraction analyses, which revealed interesting structural features, including pyrazole arms adopting different conformations with respect to the pyrrole ring plane and linear two- and three-coordinated copper(I) and silver(I) atoms exhibiting weak interactions between the metal and the pyrrolic carbon atoms and Ag(I)···Ag(I) interactions. The observed shorter metal pyrrolide nitrogen (M-N) bond distances and the elongation of the C-C double and single bond distances of the pyrrole

  4. Structure and spectroscopic properties of N,S-coordinating 2-methylsulfanyl-N-[(1H-pyrrol-2-ylmethylidene]aniline methanol monosolvate

    Directory of Open Access Journals (Sweden)

    D. Douglas Richards

    2015-10-01

    Full Text Available The reaction of pyrrole-2-carboxaldehyde and 2-(methylsulfanylaniline in refluxing methanol gave an olive-green residue in which yellow crystals of the title compound, C12H12N2S·CH3OH, were grown from slow evaporation of methanol at 263 K. In the crystal, hydrogen-bonding interactions link the aniline molecule and a nearby methanol solvent molecule. These units are linked by a pair of weak C—H...Omethanol interactions, forming inversion dimers consisting of two main molecules and two solvent molecules.

  5. 1,2,4-Triazolyl octahydropyrrolo[2,3-b]pyrroles: A new series of potent and selective dopamine D3 receptor antagonists.

    Science.gov (United States)

    Micheli, Fabrizio; Bernardelli, Andrea; Bianchi, Federica; Braggio, Simone; Castelletti, Laura; Cavallini, Palmina; Cavanni, Paolo; Cremonesi, Susanna; Dal Cin, Michele; Feriani, Aldo; Oliosi, Beatrice; Semeraro, Teresa; Tarsi, Luca; Tomelleri, Silvia; Wong, Andrea; Visentini, Filippo; Zonzini, Laura; Heidbreder, Christian

    2016-04-15

    A novel series of 1,2,4-triazolyl octahydropyrrolo[2,3-b]pyrroles showing high affinity and selectivity at the DA D3 receptor is reported here. Compounds endowed with high selectivity over the hERG channel were identified and their pharmacokinetic properties thoroughly analyzed. A few derivatives with appropriate developability characteristics were selected for further studies and progression along the screening cascade. In particular, derivative 60a, (DA D3 pKi=8.4, DA D2 pKi=6.0 and hERG fpKi=5.2) showed a balanced profile and further refinements are in progress around this molecule.

  6. 1,4,10,13-Tetra-oxa-7,16-diazo-nia-cyclo-octa-decane bis-(1H-pyrrole-2-carboxyl-ate).

    Science.gov (United States)

    Zeng, Fanglei; Yin, Zhenming

    2013-01-01

    In the title salt, C12H28N2O4 (2+)·2C5H4NO2 (-), the 1,4,10,13-tetra-oxa-7,16-di-aza-cyclo-octa-decane dication possesses inversion symmetry. In the crystal, the pyrrole-carboxyl-ate anions are linked via pairs of N-H⋯O hydrogen bonds, forming inversion dimers. These dimers are linked by the dications, via N-H⋯O hydrogen bonds, forming chains propagating along [110].

  7. Cobalt(II) Porphyrin-Catalyzed Intramolecular Cyclopropanation of N-Alkyl Indoles/Pyrroles with Alkylcarbene: Efficient Synthesis of Polycyclic N-Heterocycles.

    Science.gov (United States)

    Reddy, Annapureddy Rajasekar; Hao, Fei; Wu, Kai; Zhou, Cong-Ying; Che, Chi-Ming

    2016-01-26

    A protocol on chemoselective cobalt(II) porphyrin-catalyzed intramolecular cyclopropanation of N-alkyl indoles/pyrroles with alkylcarbenes has been developed. The reaction enables the rapid construction of a range of nitrogen-containing polycyclic compounds in moderate to high yields from readily accessible materials. These N-containing polycyclic compounds can be converted into a variety of N-heterocycles with potential synthetic and biological interest. Compared to their N-tosylhydrazone counterparts, the use of bulky N-2,4,6-triisopropylbenzenesulfonyl hydrazones as carbene precursors allows cyclopropanation to occur under milder reaction conditions.

  8. Directional coupling for quantum computing and communication.

    Science.gov (United States)

    Nikolopoulos, Georgios M

    2008-11-14

    We introduce the concept of directional coupling, i.e., the selective transfer of a state between adjacent quantum wires, in the context of quantum computing and communication. Our analysis rests upon a mathematical analogy between a dual-channel directional coupler and a composite spin system.

  9. Improvement parameters in dynamic compaction adjacent to the slopes

    Directory of Open Access Journals (Sweden)

    Elham Ghanbari

    2015-04-01

    Full Text Available Dynamic compaction is a cost-effective method commonly used for improvement of sandy soils. A number of researchers have investigated experimentally and numerically the improvement parameters of soils using dynamic compaction, such as crater depth, improvement depth, and radial improvement, however, these parameters are not studied for improvement adjacent to the slopes or trenches. In this research, four different slopes with different inclinations are modeled numerically using the finite element code ABAQUS, and impact loads of dynamic compaction are applied. The static factors of safety are kept similar for all trenches and determined numerically by application of gravity loads to the slope using strength reduction method (SRM. The analysis focuses on crater depth and improvement region which are compared to the state of flat ground. It can be observed that compacted area adjacent to the slopes is narrower and slightly away from the slope compared to the flat state. Moreover, crater depth increases with increase in slope inclination.

  10. Resonance-like tunneling across a barrier with adjacent wells

    Indian Academy of Sciences (India)

    S Mahadevan; P Prema; S K Agarwalla; B Sahu; C S Shastry

    2006-09-01

    We examine the behavior of transmission coefficient across the rectangular barrier when attractive potential well is present on one or both sides and also the same is studied for a smoother barrier with smooth adjacent wells having Woods–Saxon shape. We find that presence of well with suitable width and depth can substantially alter at energies below the barrier height leading to resonant-like structures. In a sense, this work is complementary to the resonant tunneling of particles across two rectangular barriers, which is being studied in detail in recent years with possible applications in mind. We interpret our results as due to resonant-like positive energy states generated by the adjacent wells. We describe in detail the possible potential application of these results in electronic devices using n-type oxygen-doped gallium arsenide and silicon dioxide. It is envisaged that these results will have applications in the design of tunneling devices.

  11. Regional Fault Systems of Qaidam Basin and Adjacent Orogenic Belts

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    The purpose of this paper is to analyze the regional fault systems of Qaidam basin and adjacent orogenic belts. Field investigation and seismic interpretation indicate that five regional fault systems occurred in the Qaidam and adjacent mountain belts, controlling the development and evolution of the Qaidam basin. These fault systems are: (1)north Qaidam-Qilian Mountain fault system; (2) south Qaidam-East Kunlun Mountain fault system; (3)Altun strike-slip fault system; (4)Elashan strike-slip fault system, and (5) Gansen-Xiaochaidan fault system. It is indicated that the fault systems controlled the orientation of the Qaidam basin, the formation and distribution of secondary faults within the basin,the migration of depocenters and the distribution of hydrocarbon accumulation belt.

  12. New adjacent Bis-tetrahydrofuran Annonaceous acetogenins from Annona muricata.

    Science.gov (United States)

    Chang, Fang-Rong; Liaw, Chih-Chuang; Lin, Chih-Yuan; Chou, Chi-Jung; Chiu, Hui-Fen; Wu, Yang-Chang

    2003-03-01

    Bioactivity-guided fractionation led to the isolation of two new Annonaceous acetogenins, annocatacin A ( 1). and annocatacin B ( 2). from the seeds and the leaves, respectively, of Annona muricata. Compounds 1 and 2 are the first examples where the adjacent bis-tetrahydrofuran ring system is located at C-15. The new structures were elucidated and characterized by spectral and chemical methods. Both Annonaceous acetogenins 1 and 2 showed significant in vitro cytotoxicity toward the human hepatoma cell lines, Hep G2 and 2,2,15, and were compared with the known adjacent bis-tetrahydrofuran acetogenins, neoannonin ( 3). desacetyluvaricin ( 4). bullatacin ( 5). asimicin ( 6). annoglaucin ( 7). squamocin ( 8). and rollimusin ( 9).

  13. Geodynamical features and geotectonic evolution of Kalimantan and adjacent areas

    Institute of Scientific and Technical Information of China (English)

    杨牧; 彭省临

    2004-01-01

    Kalimantan Island is located in the Southeast Asia continental marginal tectono-magmatic mobile zone in the West Pacific Ocean, where the lithosphere of Earth is one of the most complicated tectonic mobile regions on the Earth since Meso-Cenozoic. Based on the geophysical data of the basement and deep structures, the stress field of mantle flow, the maximum principal stress field and geothermal flux, the crustal nature and geodynamical features of Kalimantan Island and adjacent areas were analyzed. Researches on geotectonic movement and evolution of Kalimantan and adjacent areas show that Southeast Asia continental margin crustobody was formed at about middle-late Triassic. In addition, the geotectonic units of the Kalimantan area were subdivided, and characteristics of their geotectonic evolution were discussed.

  14. Improvement parameters in dynamic compaction adjacent to the slopes

    Institute of Scientific and Technical Information of China (English)

    Elham Ghanbari; Amir Hamidi

    2015-01-01

    Dynamic compaction is a cost-effective method commonly used for improvement of sandy soils. A number of researchers have investigated experimentally and numerically the improvement parameters of soils using dynamic compaction, such as crater depth, improvement depth, and radial improvement, however, these parameters are not studied for improvement adjacent to the slopes or trenches. In this research, four different slopes with different inclinations are modeled numerically using the finite element code ABAQUS, and impact loads of dynamic compaction are applied. The static factors of safety are kept similar for all trenches and determined numerically by application of gravity loads to the slope using strength reduction method (SRM). The analysis focuses on crater depth and improvement region which are compared to the state of flat ground. It can be observed that compacted area adjacent to the slopes is narrower and slightly away from the slope compared to the flat state. Moreover, crater depth increases with increase in slope inclination.

  15. Adjacent segment disease in degenerative pathologies with posterior instrumentation

    OpenAIRE

    Ana Guadalupe Ramírez Olvera; Manuel Villarreal Arroyo; Luis Mario Hinojosa Martínez; Enrique Méndez Pérez; Luis Romeo Ramos Hinojosa

    2015-01-01

    OBJECTIVE: To establish the real incidence of adjacent segment disease after fusion, and to identify the levels and predisposing factors for the pathology, as well as the functional results. METHODS: a retrospective case series study with level of evidence IIB, in a sample of 179 patients diagnosed with stenosis of the lumbar spine, spondylolisthesis and degenerative scoliosis, submitted to surgery in the period 2005 to December 2013, with posterior instrumentation and posterolateral fusion, ...

  16. Acyclic Edge Coloring of Planar Graphs without Adjacent Triangles

    Institute of Scientific and Technical Information of China (English)

    Dezheng XIE; Yanqing WU

    2012-01-01

    An acyclic edge coloring of a graph G is a proper edge coloring such that there are no bichromatic cycles.The acyclic edge chromatic number of a graph G is the minimum number k such that there exists an acyclic edge coloring using k colors and is denoted by x'a(G).In this paper we prove that x'a(G)≤ Δ(G)+ 5 for planar graphs G without adjacent triangles.

  17. Processing multiple non-adjacent dependencies: evidence from sequence learning.

    Science.gov (United States)

    de Vries, Meinou H; Petersson, Karl Magnus; Geukes, Sebastian; Zwitserlood, Pienie; Christiansen, Morten H

    2012-07-19

    Processing non-adjacent dependencies is considered to be one of the hallmarks of human language. Assuming that sequence-learning tasks provide a useful way to tap natural-language-processing mechanisms, we cross-modally combined serial reaction time and artificial-grammar learning paradigms to investigate the processing of multiple nested (A(1)A(2)A(3)B(3)B(2)B(1)) and crossed dependencies (A(1)A(2)A(3)B(1)B(2)B(3)), containing either three or two dependencies. Both reaction times and prediction errors highlighted problems with processing the middle dependency in nested structures (A(1)A(2)A(3)B(3)_B(1)), reminiscent of the 'missing-verb effect' observed in English and French, but not with crossed structures (A(1)A(2)A(3)B(1)_B(3)). Prior linguistic experience did not play a major role: native speakers of German and Dutch-which permit nested and crossed dependencies, respectively-showed a similar pattern of results for sequences with three dependencies. As for sequences with two dependencies, reaction times and prediction errors were similar for both nested and crossed dependencies. The results suggest that constraints on the processing of multiple non-adjacent dependencies are determined by the specific ordering of the non-adjacent dependencies (i.e. nested or crossed), as well as the number of non-adjacent dependencies to be resolved (i.e. two or three). Furthermore, these constraints may not be specific to language but instead derive from limitations on structured sequence learning.

  18. Yang-Mills amplitude relations at loop level from non-adjacent BCFW shifts

    Science.gov (United States)

    Boels, Rutger H.; Isermann, Reinke Sven

    2012-03-01

    This article studies methods to obtain relations for scattering amplitudes at the loop level, with concrete examples at one loop. These methods originate in the analysis of large so-called Britto-Cachazo-Feng-Witten shifts of tree level amplitudes and loop level integrands. In particular BCFW shifts for particles which are not color adjacent and some particular generalizations of this situation are analyzed in some detail in four and higher dimensions. For generic non-adjacent shifts our results are independent of loop order for integrands and hold for generic minimally coupled gauge theories with possible scalar potential and Yukawa terms. By a standard argument this result indicates a generalization of the Bern-Carrasco-Johansson relations for tree level amplitudes exists to the integrand at all loop levels. A concrete relation is presented at one loop. Furthermore, inspired by results in QED it is shown that the results on generalized BCFW shifts of tree level amplitudes imply relations for the so-called rational, bubble and triangle terms of one loop amplitudes in pure Yang-Mills theory. Bubble and triangle terms for instance are shown to obey a five photon decoupling identity, while a three photon decoupling identity is demonstrated for the rational terms. Along the same lines recently conjectured relations for helicity equal amplitudes at one loop are shown to generalize to helicity independent relations for the massive box coefficient of the rational terms.

  19. Predicting Agenesis of the Mandibular Second Premolar from Adjacent Teeth.

    Directory of Open Access Journals (Sweden)

    Geetanjali Sharma

    Full Text Available Early diagnosis of agenesis of the mandibular second premolar (P2 enhances management of the dental arch in the growing child. The aim of this study was to explore the relationship in the development of the mandibular first molar (M1 and first premolar (P1 at early stages of P2 (second premolar. Specifically, we ask if the likelihood of P2 agenesis can be predicted from adjacent developing teeth. We selected archived dental panoramic radiographs with P2 at crown formation stages (N = 212 and calculated the likelihood of P2 at initial mineralisation stage 'Ci' given the tooth stage of adjacent teeth. Our results show that the probability of observing mandibular P2 at initial mineralisation stage 'Ci' decreased as both the adjacent P1 and M1 matured. The modal stage at P2 'Ci' was P1 'Coc' (cusp outline complete and M1 'Crc' (crown complete. Initial mineralisation of P2 was observed up to P1 'Crc' and M1 stage 'R½' (root half. The chance of observing P2 at least 'Coc' (coalescence of cusps was considerably greater prior to these threshold stages compared to later stages of P1 and M1. These findings suggest that P2 is highly unlikely to develop if P1 is beyond 'Crc' and M1 is beyond 'R½'.

  20. Heat flow distribution in Chinese continent and its adjacent areas

    Institute of Scientific and Technical Information of China (English)

    Wei Tao; Zhengkang Shen

    2008-01-01

    Using a compilation of 6980 heat flow measurements, we produce a new heat flow map for the Chinese continent and its adjacent areas. We develop an objective and integrated method to interpolate the heat flow data, taking into account both the uniformity within geological units and coherency of regional heat flow. The geologic units are outlined based on Zhang et al.'s active tectonic block model.Our heat flow model is presented in two formats: a contour map and a heat flow dataset with values on a 1 × 1° grid for the Chinese continent and its adjacent areas, reflecting detailed variations in some regions. Also provided is a resolution map which helps understand the reliability of the heat flow model. Our results reveal that (1) Heat flows in the eastern part of the Chinese continent are relatively higher than those in the western part except that in the Tibetan Plateau area. (2) Heat flows in the Ordos and North China blocks are around 60 mW/m2, and are 50-55 mW/m2 in South China except for the continental marginal sea regions. (3) Heat flow is the lowest in the Jtmggar Basin, only 35-45 mW/m2, and is 45-55 mW/m2 in the Tarim Basin. The results of this study provide an important data-set for studies on thermal and rheological structures of the Chinese continent and its adjacent areas.

  1. OVERLOAD STUDY ON ADJACENT DISC AFTER ARTHRODESIS IN THORACOLUMBAR FRACTURES

    Directory of Open Access Journals (Sweden)

    GUSTAVO SERRA REINAS

    Full Text Available ABSTRACT Objective: To analyze the degeneration of the adjacent disc after arthrodesis due to thoracolumbar fractures. Methods: Eighty-three patients who underwent posterolateral arthrodesis in thoracolumbar levels had their x-rays analyzed for degeneration of adjacent discs to the arthrodesis. The disc spaces were classified by the UCLA scale. Results: Of the 83 patients evaluated, 66 were males (79% and 18 females (21%, with a mean age of 35.5 years. The mean follow-up period was 40 months. As the fractures 75% were between T12 and L2 (p<0.001, being of the A3 type in 65% of the cases (p<0.001. The most common mechanism of injury, accounting for 50% of the cases (p<0.001, was fall from height. Only 6% of the superior discs and 12% of the inferior ones showed some degree of degeneration. No patient underwent a new surgical approach. Conclusion: The incidence of degeneration on adjacent disc in patients after arthrodesis resulting from fractures ranged from 6% to 12% with an average follow-up of 40 months.

  2. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    We study possible motivations for co-entrepenurial couples to start up a joint firm, using a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010. We compare their pre-entry characteristics, firm performance and postdissolution private and financial outcomes...... with a selected set of comparable firms and couples. We find evidence that couples often establish a business together because one spouse – most commonly the female – has limited outside opportunities in the labor market. However, the financial benefits for each of the spouses, and especially the female...

  3. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    2015-01-01

    We study possible motivations for co-entreprenurial couples to start up a joint firm, using a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010. We compare their pre-entry characteristics, firm performance and post-dissolution private and financial outcomes...... with a selected set of comparable firms and couples. We find evidence that couples often establish a business together because one spouse – most commonly the female – has limited outside opportunities in the labor market. However, the financial benefits for each of the spouses, and especially the female...

  4. Entrepreneurial Couples

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Van Praag, Mirjam; Thompson, Peter

    We study possible motivations for co-entrepenurial couples to start up a joint firm, us-ing a sample of 1,069 Danish couples that established a joint enterprise between 2001 and 2010. We compare their pre-entry characteristics, firm performance and post-dissolution private and financial outcomes...... with a selected set of comparable firms and couples. We find evidence that couples often establish a business together because one spouse - most commonly the female - has limited outside opportunities in the labor market. However, the financial benefits for each of the spouses, and especially the female...

  5. The partial reduction of electron-deficient pyrroles: procedures describing both Birch (Li/NH3) and ammonia-free (Li/DBB) conditions.

    Science.gov (United States)

    Donohoe, Timothy J; Thomas, Rhian E

    2007-01-01

    The partial reduction of electron-deficient pyrroles using either Birch (Li/NH(3)) or ammonia-free (Li/di-tert-butyl biphenyl) conditions allows formation of pyrroline compounds in good yield and, when combined with a reductive alkylation or similar approach, leads to highly functionalized, synthetically useful compounds. This methodology has been proven in the syntheses of several complex natural products, all of which show interesting biological activity. This protocol describes in detail the following stages of the partial reduction procedure: formation of the reducing solution, partial reduction of the pyrrole compound and finally quench of the resulting anion/dianion using either protonating agents or an aldehyde. The ammonia-free conditions described herein are particularly useful for reactions requiring the use of reactive electrophiles, such as acid chlorides or enolizable aldehydes, which are incompatible with the standard Birch reduction conditions. The reaction procedure for the ammonia Birch reduction (procedure A) takes about 9.5 h to complete. Those described for the ammonia-free reductions, procedure B and procedure C, can be expected to take approximately 33 and 8 h, respectively.

  6. Crystal structure of 4-(2-azidophenyl-5-benzoyl-2-(1H-indol-3-yl-1H-pyrrole-3-carbonitrile

    Directory of Open Access Journals (Sweden)

    G. Vimala

    2015-05-01

    Full Text Available In the title compound, C26H16N6O, the dihedral angles between the central pyrrole ring and the pendant indole ring system (r.m.s. deviation = 0.027 Å and the azide-bearing benzene ring are 37.56 (8 and 51.62 (11°, respectively. The azide group is almost coplanar with its attached benzene ring [C—C—N—N = 3.8 (3°]. The benzoyl benzene ring is disordered over two orientations twisted with respect to each other by 9.29 (8° in a 0.514 (2:0.486 (2 ratio. In the crystal, inversion dimers linked by pairs of Np—H...O (p = pyrrole hydrogen bonds generate R22(10 loops. A second inversion dimer arises from a pair of Ni—H...Nc (i = indole and c = cyanide hydrogen bonds, which generates an R22(16 loop. Together, the hydrogen bonds lead to [011] chains in the crystal.

  7. Sulfur-containing constituents and one 1H-pyrrole-2-carboxylic acid derivative from pineapple [Ananas comosus (L.) Merr.] fruit.

    Science.gov (United States)

    Zheng, Zong-Ping; Ma, Jinyu; Cheng, Ka-Wing; Chao, Jianfei; Zhu, Qin; Chang, Raymond Chuen-Chung; Zhao, Ming; Lin, Zhi-Xiu; Wang, Mingfu

    2010-12-01

    Two sulfur-containing compounds, (S)-2-amino-5-((R)-1-carboxy-2-((E)-3-(4-hydroxy-3-methoxyphenyl)allylthio)ethyl-amino)-5-oxopentanoic acid (1) and (S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((E)-3-(4-hydroxyphenyl)allylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid (2), and one 1H-pyrrole-2-carboxylic acid derivative, 6-(3-(1H-pyrrole-2-carbonyloxy)-2-hydroxypropoxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid (3), together with eighteen known phenolic compounds, were isolated from the fruits of pineapple. Their structures were elucidated by a combination of spectroscopic analyses. Some of these compounds showed inhibitory activities against tyrosinase. The half maximal inhibitory concentration values of compounds 1, 4, 5, 6, 7 are lower than 1 mM. These compounds may contribute to the well-known anti-browning effect of pineapple juice and be potential skin whitening agents in cosmetic applications.

  8. Density Functional Study on A-Units Based on Thieno[3,4- c]pyrrole-4,6-dione for Organic Solar Cells

    Science.gov (United States)

    Tang, Xiaoqin; Shen, Wei; Fu, Zhiyong; Liu, Xiaorui; Li, Ming

    2017-08-01

    The use of polymer donor materials has allowed great progress in organic solar cells. To search for potential donor materials, we have designed a series of donor-acceptor (D-A)-type alternating polymers composed of dithieno[3,2- b:2',3'- d]pyrrole (DTP) electron-rich units and thieno[3,4- c]pyrrole-4,6-dione (TPD) electron-deficient units. Their electronic and optical properties have been investigated using density functional theory and Marcus theory. The calculation results demonstrate that introduction of cyclic compounds (furyl, thienyl, and phenyl) into electron-deficient units of the molecules can result in lower highest occupied molecular orbital (HOMO) levels and reorganization energies compared with the experimental molecule ( X 0 ). To investigate the effects of electron-withdrawing units, three electron-withdrawing substituents (-OCH3, -F, and -CN) were introduced into the thienyl. The results indicated that the polymer X 2-3 will show the best performance among the designed polymers, offering low-lying HOMO energy level (-5.47 eV), narrow energy gap (1.97 eV), and high hole mobility (7.45 × 10-2 cm2 V-1 s-1). This work may provide a guideline for the design of efficient D-A polymers for organic solar cells with enhanced performance.

  9. ITN mixtures of chlorfenapyr (Pyrrole) and alphacypermethrin (Pyrethroid) for control of pyrethroid resistant Anopheles arabiensis and Culex quinquefasciatus.

    Science.gov (United States)

    Oxborough, Richard M; Kitau, Jovin; Matowo, Johnson; Feston, Emmanuel; Mndeme, Rajab; Mosha, Franklin W; Rowland, Mark W

    2013-01-01

    Pyrethroid resistant Anopheles gambiae malaria vectors are widespread throughout sub-Saharan Africa and continued efficacy of pyrethroid ITNs is under threat. Chlorfenapyr is a promising pyrrole insecticide with a unique mechanism of action conferring no cross-resistance to existing public health insecticides. Mixtures of chlorfenapyr (CFP) and alphacypermethrin (alpha) may provide additional benefits over chlorfenapyr or alphacypermethrin used alone. An ITN mixture of CFP 100 mg/m(2)+alpha 25 mg/m(2) was compared with CFP 100 mg/m(2) and alpha 25 mg/m(2) in a small-scale experimental hut trial in an area of wild An. arabiensis. The same treatments were evaluated in tunnel tests against insectary-reared pyrethroid susceptible and resistant Culex quinquefasciatus. Performance was measured in terms of insecticide-induced mortality, and blood-feeding inhibition. Tunnel tests showed that mixtures of CFP 100+ alpha 25 were 1.2 and 1.5 times more effective at killing susceptible Cx. quinquefasciatus than either Alpha 25 (P = 0.001) or CFP 100 (P = 0.001) ITNs. Mixtures of CFP100+ alpha 25 were 2.2 and 1.2 times more effective against resistant Cx. quinquefasciatus than either alpha 25 (P = 0.001) or CFP100 (P = 0.003) ITNs. CFP 100+ alpha 25 produced higher levels of blood-feeding inhibition than CFP alone for susceptible (94 vs 46%, P = 0.001) and resistant (84 vs 53%, P = 0.001) strains. In experimental huts the mixture of CFP 100+ Alpha 25 killed 58% of An. arabiensis, compared with 50% for alpha and 49% for CFP, though the differences were not significant. Blood-feeding inhibition was highest in the mixture with a 76% reduction compared to the untreated net (P = 0.001). ITN mixtures of chlorfenapyr and alphacypermethrin should restore effective control of resistant populations of An. gambiae malaria vectors, provide protection from blood-feeding, and may have benefits for resistance management, particularly in areas with low or moderate

  10. ITN mixtures of chlorfenapyr (Pyrrole and alphacypermethrin (Pyrethroid for control of pyrethroid resistant Anopheles arabiensis and Culex quinquefasciatus.

    Directory of Open Access Journals (Sweden)

    Richard M Oxborough

    Full Text Available Pyrethroid resistant Anopheles gambiae malaria vectors are widespread throughout sub-Saharan Africa and continued efficacy of pyrethroid ITNs is under threat. Chlorfenapyr is a promising pyrrole insecticide with a unique mechanism of action conferring no cross-resistance to existing public health insecticides. Mixtures of chlorfenapyr (CFP and alphacypermethrin (alpha may provide additional benefits over chlorfenapyr or alphacypermethrin used alone. An ITN mixture of CFP 100 mg/m(2+alpha 25 mg/m(2 was compared with CFP 100 mg/m(2 and alpha 25 mg/m(2 in a small-scale experimental hut trial in an area of wild An. arabiensis. The same treatments were evaluated in tunnel tests against insectary-reared pyrethroid susceptible and resistant Culex quinquefasciatus. Performance was measured in terms of insecticide-induced mortality, and blood-feeding inhibition. Tunnel tests showed that mixtures of CFP 100+ alpha 25 were 1.2 and 1.5 times more effective at killing susceptible Cx. quinquefasciatus than either Alpha 25 (P = 0.001 or CFP 100 (P = 0.001 ITNs. Mixtures of CFP100+ alpha 25 were 2.2 and 1.2 times more effective against resistant Cx. quinquefasciatus than either alpha 25 (P = 0.001 or CFP100 (P = 0.003 ITNs. CFP 100+ alpha 25 produced higher levels of blood-feeding inhibition than CFP alone for susceptible (94 vs 46%, P = 0.001 and resistant (84 vs 53%, P = 0.001 strains. In experimental huts the mixture of CFP 100+ Alpha 25 killed 58% of An. arabiensis, compared with 50% for alpha and 49% for CFP, though the differences were not significant. Blood-feeding inhibition was highest in the mixture with a 76% reduction compared to the untreated net (P = 0.001. ITN mixtures of chlorfenapyr and alphacypermethrin should restore effective control of resistant populations of An. gambiae malaria vectors, provide protection from blood-feeding, and may have benefits for resistance management, particularly in areas with low or

  11. Green Synthesis of Ag and Pd Nanospheres, Nanowires, and Nanorods Using Vitamin B2: Catalytic Polymerisation of Aniline and Pyrrole

    Directory of Open Access Journals (Sweden)

    Mallikarjuna N. Nadagouda

    2008-01-01

    Full Text Available For the first time, we report green chemistry approach using vitamin B2 in the synthesis of silver (Ag and palladium (Pd, nanospheres, nanowires, and nanorods at room temperature without using any harmful reducing agents, such as sodium borohydride (NaBH4 or hydroxylamine hydrochloride and any special capping or dispersing agent. Vitamin B2 was used as reducing agent as well as capping agent due to its high-water solubility, biodegradability, and low-toxicity compared with other reducing agents. The average particle size of nanoprticle was found to be Ag (average size 6.1±0.1 nm and Pd (average size 4.1±0.1 nm nanoparticles in ethylene glycol and Ag (average size 5.9±0.1 nm, and average size 6.1±0.1 nanoparticles in acetic acid and NMP, respectively. The formation of noble multiple shape nanostructures and their self assembly were dependent on the solvent employed for the preparation. When water was used as solvent media, Ag and Pd nanoparticles started to self-assemble into rod-like structures and in isopropanol Ag and Pd nanoparticles yielded wire-like structures with a thickness in the range of 10 to 20 nm and several hundred microns in length. In acetone and acetonitrile medium, the Ag and Pd nanoparticles are self-assembled into a regular pattern making nanorod structures with thicknesses ranging from 100 to 200 nm and lengths of a few microns. The so-synthesized nanostructures were characterized using scanning electron microscopy (SEM, transmission electron microscopy (TEM, energy dispersive X-ray (EDX analysis, and UV spectroscopy. The ensuing Ag and Pd nanoparticles catalyzed the reactions of aniline and pyrrole to generate polyaniline and polypyrrole nanofibers and may find various technological and biological applications. This single-step greener approach is general and can be extended to other noble metals and transition metal oxides.

  12. An ElGamal Encryption Scheme of Adjacency Matrix and

    Directory of Open Access Journals (Sweden)

    B. Ravi Kumar

    2015-10-01

    Full Text Available  Cryptography is the combination of Mathematics and Computer science. Cryptography is used for encryption and decryption of data using mathematics. Cryptography transit the information in an illegible manner such that only intended recipient will be able to decrypt the information. In the recent years, researchers developed several new encryption methods. Among such ElGamal encryption is the one laid a concede platform for the researchers in Cryptography. Ever science several mathematical models were applied for encryption/decryption. In this paper, we introduced an ElGamal encryption, which uses points on the elliptic curve, and finite state machines and adjacency matrix.

  13. Historical Earthquakes in the Yellow Sea and Its Adjacent Area

    Institute of Scientific and Technical Information of China (English)

    Wu Ge; Wang Andong; Wu Di

    2005-01-01

    As a result of sorting out, estimating and cataloging of historical earthquakes, from the year of 2 A.D. to Aug., 1949, we found that there were 2187 earthquakes with M≥3.0 in the area of the Yellow Sea and its adjacent area. Among the earthquakes, the number of earthquakes with M ≥ 5.0 is 209, and at least 43 of the earthquakes caused serious losses, 20 of the earthquakes caused human causalities. It is demonstrated that there were 3 areas of historical earthquake concentration and the earthquake activity was higher in the 16th century and the first half if the 20th century.

  14. Osteoid Osteoma of Cervical Spine in two adjacent Vertebrae

    Directory of Open Access Journals (Sweden)

    MR Etemadifar

    2005-09-01

    Full Text Available Osteoid osteoma is a benign bone tumor, mainly seen in 10-30 years male. Spine is a relatively common site and almost always, posterior elements are involved. Plain X-Ray-, CT scan and Isotope scan help to identify and localize spine lesions. We described one 18 years old boy with 3 years low neck pain. Isotope scan, MRI and CT scan showed two lesions in C7 and T1. Gross inspection and histopathology examination confirmed osteoid osteoma in two adjacent vertebrae which has not been reported elsewhere in the literature. Key words: Osteoid Osteoma, Spine, Multifocal

  15. Thermomechanical analysis of an elastoplastic rough body in sliding contact with flat surface and the effect of adjacent contact asperity

    Directory of Open Access Journals (Sweden)

    Jianmeng Huang

    2015-05-01

    Full Text Available The study of the instantaneous frictional temperature, stress, and equivalent plastic strain generated when two surfaces are in frictional sliding process plays a significant role in understanding friction and wear mechanism. A thermomechanical coupling model between a rough body and a flat body is established. The model integrates the heat flux coupling between the sliding surfaces and considers the effects of the interaction among contact asperities and elastoplastic deformation of the rough body. The thermomechanical problem under this three-dimensional model is solved by the nonlinear finite element methods in ABAQUS software. The results show that the temperature, contact pressure, and stress are coupled. The results of the real contact area and the instantaneous frictional temperature, contact pressure, and VonMises equivalent stress on the local contact region fluctuate obviously due to the interaction among the adjacent contact asperities. The influence of asperity interaction is not constant but intermittent. Its time interval is related to the added interaction of a new adjacent contact asperity. The fluctuation of the VonMises equivalent stress makes the equivalent plastic strain of the frictional surface layer accumulate continually which might cause fatigue wear and plastic deformation wear of the material when the frictional rotating process was repeated.

  16. Nonadiabatic Coupling

    Science.gov (United States)

    Kryachko, Eugene S.

    The general features of the nonadiabatic coupling and its relation to molecular properties are surveyed. Some consequences of the [`]equation of motion', formally expressing a [`]smoothness' of a given molecular property within the diabatic basis, are demonstrated. A particular emphasis is made on the relation between a [`]smoothness' of the electronic dipole moment and the generalized Mulliken-Hush formula for the diabatic electronic coupling.

  17. Adjacent segment disease in degenerative pathologies with posterior instrumentation

    Directory of Open Access Journals (Sweden)

    Ana Guadalupe Ramírez Olvera

    2015-03-01

    Full Text Available OBJECTIVE: To establish the real incidence of adjacent segment disease after fusion, and to identify the levels and predisposing factors for the pathology, as well as the functional results. METHODS: a retrospective case series study with level of evidence IIB, in a sample of 179 patients diagnosed with stenosis of the lumbar spine, spondylolisthesis and degenerative scoliosis, submitted to surgery in the period 2005 to December 2013, with posterior instrumentation and posterolateral fusion, with follow-up from 2007 until May 2014, in which the symptomology and radiographic findings were evaluated, to establish the diagnosis and treatment. RESULTS: the study included 179 patients diagnosed with stenosis of the lumbar spine (n=116, isthmic and degenerative spondylolisthesis (n=50 and degenerative scoliosis (n=13; during the study, 20 cases of adjacent level segment were identified, 80% of which were treated surgically with extension of the instrumentation, while 20% were treated conservatively with NSAIDs and therapeutic blocks. CONCLUSION: An incidence of 11% was found, with an average of 3.25 years in diagnosis and treatment, a prevalence of females and diagnosis of stenosis of the lumbar canal on posterior instrumentation, a predominance of levels L4-L5; 80% were treated with extension of the instrumentation. The complications were persistent radiculopathy, infection of the surgical wound, and one death due to causes not related to the lumbar pathology.

  18. Seismic anisotropy of upper mantle in Sichuan and adjacent regions

    Institute of Scientific and Technical Information of China (English)

    CHANG LiJun; WANG ChunYong; DING ZhiFeng

    2008-01-01

    Based on the polarization analysis of teleseismic SKS waveform data recorded at 94 broadband seismic stations in Sichuan and adjacent regions, the SKS fast-wave direction and the delay time between the fast and slow shear waves were determined at each station using the grid searching method of minimum transverse energy and the stacking analysis method, and the image of upper mantle anisotropy was acquired. The fast-wave polarization directions are mainly NW-SE in the study area,NWW-SEE to its northeast and NS to its west. The delay time falls into the interval [0.47 s, 1.68 s]. The spatial variation of the fast-wave directions is similar to the variation of GPS velocity directions. The anisotropic image indicates that the regional tectonic stress field has resulted in deformation and flow of upper mantle material, and made the alignment of upper mantle peridotite lattice parallel to the direction of material deformation. The crust-upper mantle deformation in Sichuan and adjacent regions accords with the mode of vertically coherent deformation. In the eastern Tibetan Plateau, the crustal material was extruded to east or southeast clue to SE traction force of the upper mantle material. The extrusion might be obstructed by a rigid block under the Sichuan Basin and the crust has been deformed. After a long-term accumulation of tectonic strain energy, the accumulative energy suddenly released in Yingxiu town of the Longmenshan region, and Wenchuan Ms8.0 earthquake occurred.

  19. Adjacent stage impurity ratio in rare earth countercurrent extraction process

    Institute of Scientific and Technical Information of China (English)

    CHENG Fuxiang; WU Sheng; LIAO Chunsheng; YAN Chunhua

    2013-01-01

    Impurity components decrease stage by stage in a cascade of rare earth (RE) extraction separation,and adjacent stage impurity ratio (ASIR) which is defined as the ratio of an impurity's contents in the aqueous/organic phase of two adjacent stages can be used to evaluate the capacity of impurity removal for the two stages.On the basis of extraction equilibrium and mass balance,the ASIR in a two-component extraction separation was deducted and its simplified expressions were given for different process sections according to reasonable assumptions.The calculation simulation was then carried out to obtain the ASIR distribution in the cascade.The results showed that in both the extraction and scrubbing sections the ASIR principally increased with the decrease of the molar proportion of the impurity but along with a flat appearing in the purification zone located in the middle of the cascade.The ASIR intuitively exhibits the nmning status of RE extraction separation and purification,which could provide a theoretic guide for investigating the influence factors of RE extraction separation process in practical industry.

  20. Blood pyrrole-protein adducts as a diagnostic and prognostic index in pyrrolizidine alkaloid-hepatic sinusoidal obstruction syndrome

    Directory of Open Access Journals (Sweden)

    Gao H

    2015-08-01

    Full Text Available Hong Gao,1,* Jianqing Q Ruan,2,* Jie Chen,1 Na Li,2 Changqiang Q Ke,3 Yang Ye,3–5 Ge Lin,2,4,5 Jiyao Y Wang1,61Department of Gastroenterology, Zhongshan Hospital, Fudan University, Shanghai, People’s Republic of China; 2School of Biomedical Sciences, Chinese University of Hong Kong, Hong Kong; 3Shanghai Institute of Materia Medica, Shanghai, People’s Republic of China; 4Joint Research Laboratory for Promoting Globalization of Traditional Chinese Medicines, Shanghai Institute of Materia Medica, 5Chinese University of Hong Kong, Hong Kong; 6Center of Evidence-Based Medicine Fudan University, Shanghai, People’s Republic of China*These authors contributed equally to this work and share first authorship Background: The diagnosis of hepatic sinusoidal obstruction syndrome (HSOS induced by pyrrolizidine alkaloids is mainly based on clinical investigation. There is currently no prognostic index. This study evaluated the quantitative measurement of blood pyrrole-protein adducts (PPAs as a diagnostic and prognostic index for pyrrolizidine alkaloid-induced HSOS.Methods: Suspected drug-induced liver injury patients were prospectively recruited. Blood PPAs were quantitatively measured using ultra-performance liquid chromatography-tandem mass spectrometry. Patients’ age, sex, biochemistry test results, and a detailed drug history were recorded. The patients were divided into two groups, ie, those with HSOS induced by pyrrolizidine alkaloid-containing drugs and those with liver injury induced by drugs without pyrrolizidine alkaloids. The relationship between herb administration, clinical outcomes, blood sampling time, and blood PPA concentration in pyrrolizidine alkaloid-associated HSOS patients was analyzed using multiple linear regression analysis.Results: Forty patients met the entry criteria, among whom 23 had pyrrolizidine alkaloid-associated HSOS and 17 had liver injury caused by drugs without pyrrolizidine alkaloids. Among the 23

  1. Forest adjacent households' voices on their perceptions and adaptation strategies to climate change in Kilombero District, Tanzania.

    Science.gov (United States)

    Balama, Chelestino; Augustino, Suzana; Eriksen, Siri; Makonda, Fortunatus B S

    2016-01-01

    Climate change is a global and local challenge to both sustainable livelihoods and economic development. Tanzania as other countries of the world has been affected. Several studies have been conducted on farmers' perceptions and adaptation to climate change in the country, but little attention has been devoted to forest adjacent households in humid areas. This study assessed this gap through assessing forest adjacent households' voices on perceptions and adaptation strategies to climate change in Kilombero District, Tanzania. Data collection involved key informant interviews, focus group discussions and household questionnaires. Results showed that the majority of households perceived changed climate in terms of temperature increase, unpredictable rainfall, frequent occurrence of floods, increased dry spells during rainy season coupled with decreased water sources and emergence of new pests and diseases. The perceived change in climate has impacted agriculture productivity as the main livelihood source. Different coping and adaptation strategies are employed. These are; crop diversification, changing cropping calendar, adopting modern farming technologies, and increasing reliance on non-timber forest products. These strategies were positively and significantly influenced by socio-economic factors including household size, residence period, land ownership and household income. The study concludes that, there are changes in climatic conditions; and to respond to these climatic changes, forest adjacent households have developed numerous coping and adaptation strategies, which were positively and significantly influenced by some socio-economic factors. The study calls for actual implementation of local climate change policies and strategies in order to enhance adaptive capacity at household level.

  2. Discovery of 2-azetidinone and 1H-pyrrole-2,5-dione derivatives containing sulfonamide group at the side chain as potential cholesterol absorption inhibitors.

    Science.gov (United States)

    Yuan, Xinrui; Lu, Peng; Xue, Xiaojian; Qin, Hui; Fan, Chen; Wang, Yubin; Zhang, Qi

    2016-02-01

    Cholesterol absorption inhibitor (CAI) targeting Niemann-Pick C1-like1 protein was developed for the treatment of hyperlipidaemia and only ezetimibe was approved so far. For developing novel CAIs, we synthesized sixteen 2-azetidinone derivatives and thirteen 1H-pyrrole-2,5-dione derivatives containing sulfonamide group at the side chain, and their inhibitory activity of cholesterol absorption was evaluated in Caco-2 cell line in vitro. Furthermore, top six compounds were measured by cytotoxicity and partition coefficient, and 2-azetidinone analogue 9e was selected for in vivo study. Finally, 9e considerably reduced total cholesterol, LDL-C, FFA and triglyceride in the serum and increased the rate of HDL-C to total cholesterol, suggesting it could regulate the lipid metabolism and act as a potent CAI.

  3. Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets.

    Science.gov (United States)

    Cole, Derek C; Stock, Joseph R; Chopra, Rajiv; Cowling, Rebecca; Ellingboe, John W; Fan, Kristi Y; Harrison, Boyd L; Hu, Yun; Jacobsen, Steve; Jennings, Lee D; Jin, Guixian; Lohse, Peter A; Malamas, Michael S; Manas, Eric S; Moore, William J; O'Donnell, Mary-Margaret; Olland, Andrea M; Robichaud, Albert J; Svenson, Kristine; Wu, JunJun; Wagner, Eric; Bard, Jonathan

    2008-02-01

    Proteolytic cleavage of amyloid precursor protein by beta-secretase (BACE-1) and gamma-secretase leads to formation of beta-amyloid (A beta) a key component of amyloid plaques, which are considered the hallmark of Alzheimer's disease. Small molecule inhibitors of BACE-1 may reduce levels of A beta and thus have therapeutic potential for treating Alzheimer's disease. We recently reported the identification of a novel small molecule BACE-1 inhibitor N-[2-(2,5-diphenyl-pyrrol-1-yl)-acetyl]guanidine (3.a.1). We report here the initial hit-to-lead optimization of this hit and the SAR around the aryl groups occupying the S(1) and S(2') pockets leading to submicromolar BACE-1 inhibitors.

  4. Emission and absorption of light in poly pyrrole synthesized by plasma; Emision y absorcion de luz en polipirrol sintetizado por plasma

    Energy Technology Data Exchange (ETDEWEB)

    Enriquez, M.A.; Colin, E.; Olayo, M.G.; Cruz, G.J.; Ordonez, E. [ININ, A.P. 18-1027, 11801 Mexico D.F. (Mexico); Benavides, R. [Departamento de Procesos de Transformacion, CIQA, Blvd. Enrique Reyna 140, Saltillo, Coahuila (Mexico); Morales, J.; Olayo, R. [UAM-I, Apdo. Postal 55-534, Iztapalapa, D.F. (Mexico)]. e-mail: gcc@nuclear.inin.mx

    2007-07-01

    The poly pyrrole structure (PPy) consists of heterocyclic rings with conjugation that it depends on the intensity of the electric field applied during the synthesis, and its luminescence is related with the {pi}-{pi}{sup *} transitions of that conjugation. To irradiate with light of different wavelengths, the results indicate that the polymer absorbs in the interval from 290 to 700 nm and it emits between 450 and 470 nm. The basal conductivity of the polymers, without electromagnetic excitation, it was measured in 10{sup -15} S/cm, however, to interact with visible light it is increased approximately 10 times and when excite with UV light it is increased up to 3 magnitude orders. (Author)

  5. Synthesis and photovoltaic properties of organic sensitizers incorporating a thieno[3,4-c]pyrrole-4,6-dione moiety.

    Science.gov (United States)

    Feng, Quanyou; Lu, Xuefeng; Zhou, Gang; Wang, Zhong-Sheng

    2012-06-14

    Novel organic sensitizers containing a thieno[3,4-c]pyrrole-4,6-dione (TPD) moiety with triphenylamine or julolidine as the electron donor have been designed and synthesized for quasi-solid-state dye-sensitized solar cells (DSSCs). For comparison, two organic dyes based on a terthiophene spacer have also been synthesized. The absorption, electrochemical and photovoltaic properties of all sensitizers have been systematically investigated. We found that the incorporation of TPD is highly beneficial to broaden the absorption spectra of the organic sensitizers and prevent the intermolecular interaction. Therefore, the charge recombination possibility is reduced, which is revealed by the controlled intensity modulated photovoltage spectroscopy. A quasi-solid-state DSSC based on sensitizer FNE38 with TPD and triphenylamine moieties demonstrates a solar energy conversion efficiency of 4.71% under standard AM 1.5G sunlight without the use of coadsorbant agents.

  6. (1R*,2S*-N,N′-Bis[(E-1H-pyrrol-2-ylmethylidene]cyclohexane-1,2-diamine monohydrate

    Directory of Open Access Journals (Sweden)

    Kate J. Akerman

    2012-12-01

    Full Text Available The title compound, C16H20N4·H2O, was synthesized from cis-1,2-diaminocyclohexane (a racemic mixture of the (1R,2S and (1S,2R enantiomers. The compound crystallized with two molecules (A and B in the asymmetric unit with a single water solvent molecule per Schiff base molecule. Molecules A and B have similar conformations as illustrated by the least-squares-fit with an r.m.s. deviation of 0.242 Å. The molecules within the asymmetric unit are bridged by hydrogen bonds to the two water molecules, resulting in a heterotetramer. The water molecule acts as both a hydrogen-bond donor and acceptor. The pyrrole-imine units are not co-planar, making an angle of 73.9 (3° and 76.9 (3° in molecules A and B, respectively.

  7. En bloc pancreaticoduodenectomy for right colon cancer invading adjacent organs.

    Science.gov (United States)

    Berrospi, Francisco; Celis, Juan; Ruiz, Eloy; Payet, Eduardo

    2002-03-01

    Surgical treatment of colorectal cancer needs an extended resection of the tumor en block with invaded organs. There is little information about the surgical treatment of right-sided colon carcinoma directly involving duodenum and pancreas. Our objective is to report our experience with three patients who underwent en bloc pancreaticoduodenectomy and hemicolectomy for locally advanced right colon cancer. Retrospective review of clinical records of patients with colon cancer. Three patients with right colon cancer adherent to adjacent organs underwent en block surgery. No operative deaths occurred. All patients are alive without evidence of disease at 10, 30, 113 months of follow-up, respectively. Locally advanced right-sided colon cancer can be safely treated with en bloc pancreaticoduodenectomy and colectomy with excellent long-term results. Copyright 2002 Wiley--Liss, Inc.

  8. Adjacent Lumbar Disc Herniation after Lumbar Short Spinal Fusion

    Directory of Open Access Journals (Sweden)

    Koshi Ninomiya

    2014-01-01

    Full Text Available A 70-year-old outpatient presented with a chief complaint of sudden left leg motor weakness and sensory disturbance. He had undergone L4/5 posterior interbody fusion with L3–5 posterior fusions for spondylolisthesis 3 years prior, and the screws were removed 1 year later. He has been followed up for 3 years, and there had been no adjacent segment problems before this presentation. Lumbar magnetic resonance imaging (MRI showed a large L2/3 disc hernia descending to the L3/4 level. Compared to the initial MRI, this hernia occurred in an “intact” disc among multilevel severely degenerated discs. Right leg paresis and bladder dysfunction appeared a few days after admission. Microscopic lumbar disc herniotomy was performed. The right leg motor weakness improved just after the operation, but the moderate left leg motor weakness and difficulty in urination persisted.

  9. An optimization study for viscous dampers between adjacent buildings

    Science.gov (United States)

    Kandemir-Mazanoglu, Elif Cagda; Mazanoglu, Kemal

    2017-05-01

    This paper investigates optimum viscous damper capacity and number for prevention of one-sided structural pounding between two adjacent buildings under earthquake motion. The buildings assumed as shear-type structures are modeled by using lumped mass-stiffness technique. Impact forces due to pounding is simulated by nonlinear elastic spring approximation called Hertz model. A parametric study is conducted by varying storey number and stiffness of buildings in addition to the capacity of the viscous dampers. Pounding force and supplemental damping ratio for each case are presented based upon newly defined nondimensional natural frequency parameter ratio. An optimization procedure for determination of viscous damper capacity is developed based on modified supplemental damping ratio equation. Results are compared with each other to clarify the effect of variation in building parameters on pounding forces and viscous damper capacity.

  10. Acyclic 6-choosability of planar graphs without adjacent short cycles

    Institute of Scientific and Technical Information of China (English)

    WANG WeiFan; ZHANG Ge; CHEN Min

    2014-01-01

    A proper vertex coloring of a graph G is acyclic if G contains no bicolored cycles.Given a list assignment L={L(v)|v∈V}of G,we say that G is acyclically L-colorable if there exists a proper acyclic coloringπof G such thatπ(v)∈L(v)for all v∈V.If G is acyclically L-colorable for any list assignment L with|L(v)|k for all v∈V(G),then G is acyclically k-choosable.In this paper,we prove that every planar graph G is acyclically 6-choosable if G does not contain 4-cycles adjacent to i-cycles for each i∈{3,4,5,6}.This improves the result by Wang and Chen(2009).

  11. Soil Structure Interaction between Two Adjacent Buildings under Earthquake Load

    Directory of Open Access Journals (Sweden)

    Mahmoud Yahyai

    2008-01-01

    Full Text Available In some cases, tall buildings are located in geotechnically unsuitable places, due to their high ratio of height to width; there is risk of uplift and other effects such as overturning and reduction structure serviceability during earthquake. This research is aimed to evaluate the effect of Soil-Structure Interaction (SSI on seismic behavior of two adjacent 32 story buildings such as time period, base shear and displacements. The interaction effects are investigated for variable distance between the two buildings. Three types of soil such as soft clay, sandy gravel and compacted sandy gravel are considered for this study. The result obtained that the interaction effect increases time period of both buildings base shear and lateral displacement of the structures increases.

  12. Analysis of blasting damage in adjacent mining excavations

    Directory of Open Access Journals (Sweden)

    Nick Yugo

    2015-06-01

    Full Text Available Following a small-scale wedge failure at Yukon Zinc's Wolverine Mine in Yukon, Canada, a vibration monitoring program was added to the existing rockbolt pull testing regime. The failure in the 1150 drift occurred after numerous successive blasts in an adjacent tunnel had loosened friction bolts passing through an unmapped fault. Analysis of blasting vibration revealed that support integrity is not compromised unless there is a geological structure to act as a failure plane. The peak particle velocity (PPV rarely exceeded 250 mm/s with a frequency larger than 50 Hz. As expected, blasting more competent rock resulted in higher PPVs. In such cases, reducing the round length from 3.5 m to 2.0 m was an effective means of limiting potential rock mass and support damage.

  13. Adjacent Vertex Distinguishing Incidence Coloring of the Cartesian Product of Some Graphs

    Institute of Scientific and Technical Information of China (English)

    Qian WANG; Shuang Liang TIAN

    2011-01-01

    An adjacent vertex distinguishing incidence coloring of graph G is an incidence coloring of G such that no pair of adjacent vertices meets the same set of colors. We obtain the adjacent vertex distinguishing incidence chromatic number of the Cartesian product of a path and a path, a path and a wheel, a path and a fan, and a path and a star.

  14. ZOOGEOGRAPHICAL ZONING OF THE MEDITERRANEAN AND ADJACENT TERRITORIES

    Directory of Open Access Journals (Sweden)

    H. A. Ketenchiev

    2013-01-01

    Full Text Available Abstract. Aim. The article considers the zoogeographical zoning of the Mediterranean and adjacent territories with the purpose of specification of the scheme of zoogeographic zoning of land on the basis of the distribution of dragonflies.Methods. Use common methods of entomological research, mapping and analysis of the fauna.Results. On the based on our analysis of the composition and distribution of odonatofauna Mediterranean zoogeographical subregion is offered to divide into 5 provinces: Caucasian, South-European, Pyrenees, Asian and African. Analysis of the existing schemes zoning of land based on the distribution of taxa dragonflies, installed the advantages and disadvantages presented by different authors, the result of which is proposed to change the borders between the Holarctic and Subholarctic areas of the Boreal fauna Kingdom (BFK. It is connected with the fact that the dividing them into subdomains and evaluation role in the establishment of regional odonatofauna not always convincing. In this regard, the article proposed to abolish the Holarctic region sub-region: European and Mongolian-Kazakh, and in Subholarctic - add 1 sub-region of Central Asia. In a new form Subholarctic region becomes clear and logical configuration, but her name becomes inadequate, therefore, we re-name it in Paleosubtropical.The scope of the results. In fundamental research on systematics of animals, ecology and biogeography.Main conclusions. Based on the study of the composition and distribution of taxa of dragonflies in the Mediterranean and adjacent territories proposed the division of the Mediterranean subregion 5 provinces and refined scheme of zoogeographic zoning of land.

  15. Gamma irradiation effect on polymers derived of pyrrole synthesized by plasma; Efecto de irradiacion gamma en polimeros derivados de pirrol sintetizados por plasma

    Energy Technology Data Exchange (ETDEWEB)

    Lopez G, O. G.

    2013-07-01

    This work studies the effect of gamma irradiation at doses of 50, 100, 200, 400 and 800 kGy on polymers obtained from pyrrole synthesized by plasma. The evolution of the structure was studied by Fourier transform infrared spectroscopy (Ftir) and X-ray photoelectron spectroscopy (XPS). The Ftir spectra show that poly pyrroles have N-H, C-H, C=O, triple and consecutive double bonds in their structure. The irradiated polymers show the same chemical groups in their structure without significant changes. Nevertheless, a more detailed analysis by XPS allows the identification of superficial chemical states, such as: C=CH-C, C=CC-C, C-NH-C, C-NC-C, etc., and shows that most of these states are present in all polymers but with different participation. One possible mechanism indicates that as the irradiation dose increases, dehydrogenation processes are performed increasing fragmentation, crosslinking and formation of multiple bonds. The fragmentation and thermal degradation were studied by thermogravimetric analysis, indicating that the loss of moisture and light compounds formed during gamma irradiation occurs in the firsts 100 grades C. The main degradation of all polymers occurs from 150 to 700 grades C, suggesting that the thermal stability is independent of the irradiation dose in the interval studied. Morphology was studied using scanning electron microscopy techniques. Before irradiation, the polymer presented a uniform and practically smooth surface, however, after gamma irradiation, the applied energy increased roughness and macro fragmentation. The roughness and functional groups on the surface reduced the contact angle with water as the irradiation dose increased. However, the polymers are hydrophilic, because for all doses that contact angle is smaller than 90 grades C. Electrical conductivity was calculated respect to temperature in the interval from 25 to 100 grades C. Conductivity increases with temperature and is slightly greater in the irradiated polymers

  16. A thermal monitoring sheet with low influence from adjacent waterbolus for tissue surface thermometry during clinical hyperthermia.

    Science.gov (United States)

    Arunachalam, Kavitha; Maccarini, Paolo F; Stauffer, Paul R

    2008-10-01

    This paper presents a complete thermal analysis of a novel conformal surface thermometer design with directional sensitivity for real-time temperature monitoring during hyperthermia treatments of large superficial cancer. The thermal monitoring sheet (TMS) discussed in this paper consists of a 2-D array of fiberoptic sensors embedded between two layers of flexible, low-loss, and thermally conductive printed circuit board (PCB) film. Heat transfer across all interfaces from the tissue surface through multiple layers of insulating dielectrics surrounding the small buried temperature sensor and into an adjacent temperature-regulated water coupling bolus was studied using 3-D thermal simulation software. Theoretical analyses were carried out to identify the most effective differential TMS probe configuration possible with commercially available flexible PCB materials and to compare their thermal responses with omnidirectional probes commonly used in clinical hyperthermia. A TMS sensor design that employs 0.0508-mm Kapton MTB and 0.2032-mm Kapton HN flexible polyimide films is proposed for tissue surface thermometry with low influence from the adjacent waterbolus. Comparison of the thermal simulations with clinical probes indicates the new differential TMS probe design to outperform in terms of both transient response and steady-state accuracy in selectively reading the tissue surface temperature, while decreasing the overall thermal barrier of the probe between the coupling waterbolus and tissue surface.

  17. Hydrocarbon provinces and productive trends in Libya and adjacent areas

    Energy Technology Data Exchange (ETDEWEB)

    Missallati, A.A. (Agip (N.A.M.E.)Ltd., Tripoli (Libya))

    1988-08-01

    According to the age of major reservoirs, hydrocarbon occurrences in Libya and adjacent areas can be grouped into six major systems which, according to their geographic locations, can be classified into two major hydrocarbon provinces: (1) Sirte-Pelagian basins province, with major reservoirs ranging from middle-late Mesozoic to early Tertiary, and (2) Murzog-Ghadames basins province, with major reservoirs ranging from early Paleozoic to early Mesozoic. In the Sirte-Pelagian basins province, hydrocarbons have been trapped in structural highs or in stratigraphic wedge-out against structural highs and in carbonate buildups. Here, hydrocarbon generation is characterized by the combined effect of abundant structural relief and reservoir development in the same hydrocarbon systems of the same age, providing an excellent example of hydrocarbon traps in sedimentary basins that have undergone extensive tensional fracturing in a shallow marine environment. In the Murzog-Ghadames basins province, hydrocarbons have been trapped mainly in structural highs controlled by paleostructural trends as basement arches which acted as focal points for oil migration and accumulation.

  18. Repeated adjacent-segment degeneration after posterior lumbar interbody fusion.

    Science.gov (United States)

    Okuda, Shinya; Oda, Takenori; Yamasaki, Ryoji; Maeno, Takafumi; Iwasaki, Motoki

    2014-05-01

    One of the most important sequelae affecting long-term results is adjacent-segment degeneration (ASD) after posterior lumbar interbody fusion (PLIF). Although several reports have described the incidence rate, there have been no reports of repeated ASD. The purpose of this report was to describe 1 case of repeated ASD after PLIF. A 62-year-old woman with L-4 degenerative spondylolisthesis underwent PLIF at L4-5. At the second operation, L3-4 PLIF was performed for L-3 degenerative spondylolisthesis 6 years after the primary operation. At the third operation, L2-3 PLIF was performed for L-2 degenerative spondylolisthesis 1.5 years after the primary operation. Vertebral collapse of L-1 was detected 1 year after the third operation, and the collapse had progressed. At the fourth operation, 3 years after the third operation, vertebral column resection of L-1 and replacement of titanium mesh cages with pedicle screw fixation between T-4 and L-5 was performed. Although the patient's symptoms resolved after each operation, the time between surgeries shortened. The sacral slope decreased gradually although each PLIF achieved local lordosis at the fused segment.

  19. Seismic motion attenuation relations in Sichuan and adjacent areas

    Institute of Scientific and Technical Information of China (English)

    LEI Jian-cheng; GAO Meng-tan; YU Yan-xiang

    2007-01-01

    The Sichuan and adjacent areas is divided into southwest China region (SWCR) and Sichuan Basin region (SCBR) according to tectonic backgrounds and seismic damage distribution features. 96 modern destructive earthquakes in SWCR and 40 in SCBR are gathered respectively. All their magnitude parameters are checked. Based on the statistic relations between epicentral intensity and magnitude as well as relation between sensible radius and magnitude, the near and far field seismic intensity attenuation features are represented and controlled. And then the seismic intensity attenuation relations along major axis, minor axis and mean axis are established separately. The systematic deviations of surface wave magnitude between China seismograph network and U.S. seismograph network are considered in this paper. By making use of the new attenuation relations of bedrock horizontal ground acceleration response spectrum in west U.S., the attenuation relations of bedrock horizontal ground acceleration response spectrum in SWCR and SCBR are digital transformed based on the attenuation model considering acceleration saturation of distance and magnitude in near field.

  20. The Current Tectonics of the Yukon and Adjacent Area

    Science.gov (United States)

    Hyndman, R. D.; Leonard, L. J.

    2014-12-01

    The current tectonics across the Yukon and adjacent areas of western Northwest Territories (NWT) and northern British Columbia appear to be driven primarily by the Yakutat Terrane collision, an "indenter" in the corner of the Gulf of Alaska. GPS data show 1-10 mm/yr northward and eastward, decreasing inland. The rates from earthquake statistics are similar although there are important discrepancies. The eastern Cordillera earthquake mechanisms are mainly thrust in the Mackenzie Mountains of southwestern NWT where the Cordillera upper crust is overthrusting the craton. To the north, the mechanisms are mainly strike-slip in the Richardson Mountains that appear to lie along the edge of the craton. The deformation appears to be limited to the hot and weak Cordillera with the strong craton providing an irregular eastern boundary. For example, there is an eastward bow in the craton edge and the deformation in the Mackenzie Mountains. On the Beaufort Sea margin in the region of the Mackenzie Delta there appears to be a type of "subduction zone" with the continent very slowly overthrusting the oceanic plate, a process that has continued since at least the Cretaceous. A northward moving continental margin block is bounded by left lateral faulting in the west (Canning Displacement Zone of eastern Alaska) and right lateral faulting in the east (Richardson Mountains in eastern Yukon). There is almost no seismicity on this thrust belt but as for some other subduction zones such as Cascadia there is the potential for very infrequent great earthquakes.

  1. Stereotactic radiotherapy using Novalis for craniopharyngioma adjacent to optic pathways.

    Science.gov (United States)

    Hashizume, Chisa; Mori, Yoshimasa; Kobayashi, Tatsuya; Shibamoto, Yuta; Nagai, Aiko; Hayashi, Naoki

    2010-06-01

    Craniopharyngioma has benign histological character. However, because of proximity to optic pathways, pituitary gland, and hypothalamus, it may cause severe and permanent damage to such critical structures and can even be life threatening. Total surgical resection is often difficult. This study aims to evaluate treatment results of Novalis stereotactic radiotherapy (SRT) for craniopharyngioma adjacent to optic pathways. Ten patients (six men, four women) with craniopharyngioma and median age of 56.5 years (range 10-74 years) were treated by SRT using Novalis from July 2006 through March 2009. Median volume of tumor was 7.9 ml (range 1.1-21 ml). Three-dimensional noncoplanar five- or seven-beam SRT or coplanar five-beam SRT with intensity modulation was performed. Total dose of 30-39 Gy in 10-15 fractions (median 33 Gy) was delivered to the target. Ten patients were followed up for 9-36 months (median 25.5 months). Response rate was 80% (8/10), and control rate was 100%. Improvement of neurological symptoms was observed in five patients. No serious complications due to SRT were found. SRT for craniopharyngioma may be a safe and effective treatment. Longer follow-up is necessary to determine long-term tumor control or late complications.

  2. Adjacent level spondylodiscitis after anterior cervical decompression and fusion

    Directory of Open Access Journals (Sweden)

    Saumyajit Basu

    2012-01-01

    Full Text Available Postoperative spondylodiscitis after anterior cervical decompression and fusion (ACDF is rare, but the same occurring at adjacent levels without disturbing the operated level is very rare. We report a case, with 5 year followup, who underwent ACDF from C5 to C7 for cervical spondylotic myelopathy. He showed neurological improvement after surgery but developed discharging sinus after 2 weeks, which healed with antibiotics. He improved on his preoperative symptoms well for the first 2 months. He started developing progressive neck pain and myelopathy after 3 months and investigations revealed spondylodiscitis at C3 and C4 with erosion, collapse, and kyphosis, without any evidence of implant failure or graft rejection at the operated level. He underwent reexploration and implant removal at the operated level (there was good fusion from C5 to C7 followed by debridement/decompression at C3, C4 along with iliac crest bone grafting and stabilization with plate and screws after maximum correction of kyphosis. The biopsy specimen grew Pseudomonas aeruginosa and appropriate sensitive antibiotics (gentamycin and ciprofloxacin were given for 6 weeks. He was under regular followup for 5 years his myelopathy resolved completely and he is back to work. Complete decompression of the cord and fusion from C2 to C7 was demonstrable on postoperative imaging studies without any evidence of implant loosening or C1/C2 instability at the last followup.

  3. Wall shear stress in intracranial aneurysms and adjacent arteries

    Institute of Scientific and Technical Information of China (English)

    Fuyu Wang; Bainan Xu; Zhenghui Sun; Chen Wu; Xiaojun Zhang

    2013-01-01

    Hemodynamic parameters play an important role in aneurysm formation and growth. However, it is difficult to directly observe a rapidly growing de novo aneurysm in a patient. To investigate possible associations between hemodynamic parameters and the formation and growth of intracranial aneurysms, the present study constructed a computational model of a case with an internal carotid artery aneurysm and an anterior communicating artery aneurysm, based on the CT angiography findings of a patient. To simulate the formation of the anterior communicating artery aneurysm and the growth of the internal carotid artery aneurysm, we then constructed a model that virtually removed the anterior communicating artery aneurysm, and a further two models that also progressively decreased the size of the internal carotid artery aneurysm. Computational simulations of the fluid dynamics of the four models were performed under pulsatile flow conditions, and wall shear stress was compared among the different models. In the three aneurysm growth models, increasing size of the aneurysm was associated with an increased area of low wall shear stress, a significant decrease in wall shear stress at the dome of the aneurysm, and a significant change in the wall shear stress of the parent artery. The wall shear stress of the anterior communicating artery remained low, and was significantly lower than the wall shear stress at the bifurcation of the internal carotid artery or the bifurcation of the middle cerebral artery. After formation of the anterior communicating artery aneurysm, the wall shear stress at the dome of the internal carotid artery aneurysm increased significantly, and the wall shear stress in the upstream arteries also changed significantly. These findings indicate that low wall shear stress may be associated with the initiation and growth of aneurysms, and that aneurysm formation and growth may influence hemodynamic parameters in the local and adjacent arteries.

  4. Thieno[3,2-b]- and thieno[2,3-b]pyrrole bioisosteric analogues of the hallucinogen and serotonin agonist N,N-dimethyltryptamine.

    Science.gov (United States)

    Blair, J B; Marona-Lewicka, D; Kanthasamy, A; Lucaites, V L; Nelson, D L; Nichols, D E

    1999-03-25

    The synthesis and biological activity of 6-[2-(N, N-dimethylamino)ethyl]-4H-thieno[3,2-b]pyrrole (3a) and 4-[2-(N, N-dimethylamino)ethyl]-6H-thieno[2,3-b]pyrrole (3b), thienopyrroles as potential bioisosteres of N,N-dimethyltryptamine (1a), are reported. Hallucinogen-like activity was evaluated in the two-lever drug discrimination paradigm using LSD- and DOI-trained rats. Neither 3a nor 3b substituted for LSD or DOI up to doses of 50 micromol/kg. By comparison, 1a fully substituted in LSD-trained rats. However, 3a and 3b fully substituted for the 5-HT1A agonist LY293284 ((-)-(4R)-6-acetyl-4-(di-n-propylamino)-1,3,4, 5-tetrahydrobenz[c,d]indole). Both 3a and 3b induced a brief "serotonin syndrome" and salivation, an indication of 5-HT1A receptor activation. At the cloned human 5-HT2A receptor 3b had about twice the affinity of 3a. At the cloned human 5-HT2B and 5-HT2C receptors, however, 3a had about twice the affinity of 3b. Therefore, thiophene lacks equivalence as a replacement for the phenyl ring in the indole nucleus of tryptamines that bind to 5-HT2 receptor subtypes and possess LSD-like behavioral effects. Whereas both of the thienopyrroles had lower affinity than the corresponding 1a at 5-HT2 receptors, 3a and 3b had significantly greater affinity than 1a at the 5-HT1A receptor. Thus, thienopyrrole does appear to serve as a potent bioisostere for the indole nucleus in compounds that bind to the serotonin 5-HT1A receptor. These differences in biological activity suggest that serotonin receptor isoforms are very sensitive to subtle changes in the electronic character of the aromatic systems of indole compounds.

  5. The effect of β-saturated pyrrolic rings on the electronic structures and aromaticity of magnesium porphyrin derivatives: a density functional study.

    Science.gov (United States)

    Wan, Liang; Qi, Dongdong; Zhang, Yuexing

    2011-09-01

    Density functional theory (DFT) calculation on the molecular structures, molecular orbitals, electronic absorption spectra, and magnetic properties of magnesium porphyrin (MgPor) and a series of five hydrogenated magnesium porphyrin complexes with different number of β-saturated pyrrolic rings, namely MgPor-β-1Hy, MgPor-β-opp-2Hy, MgPor-β-adj-2Hy, MgPor-β-3Hy, and MgPor-β-4Hy, clarifies the red-shift of the lowest energy absorption band from chlorophyll a to bacteriochlorophyll and reveals the strong chemical stability for both of them. The energy levels of highest occupied molecular orbitals (HOMO) and HOMO-1 for MgPor are reversed upon hydrogenation at β-positions (2 and 3, 7 and 8, 12 and 13, and 17 and 18) of porphyrin ring. Along with the increase of β-saturated pyrrolic rings from 1, 2, 3, to 4, the HOMO energy increases from -4.78 eV to -3.10 eV in a regular manner. In contrast, the lowest unoccupied molecular orbitals (LUMO) energy levels of MgPor, MgPor-β-1Hy, and MgPor-β-opp-2Hy are very similar with each other. As a result, the lowest energy absorption band involving main transition from HOMO to LUMO is red-shifted from MgPor-β-1Hy to MgPor-β-opp-2Hy which is representative of chlorophyll a and bacteriochlorophyll, respectively. Natural hydroporphyrins represented by MgPor, MgPor-β-1Hy, and MgPor-β-opp-2Hy have turned out to be aromatic and stable enough, in good accordance with the ubiquity of their derivatives in the nature. In contrast, MgPor-β-adj-2Hy, MgPor-β-3Hy, and MgPor-β-4Hy with relatively weak aromaticity seem to be unstable and therefore were not found in nature.

  6. Adjacent tooth trauma in complicated mandibular third molar surgery: Risk degree classification and digital surgical simulation

    Science.gov (United States)

    Ye, Zhou-Xi; Yang, Chi; Ge, Jing

    2016-01-01

    Analysis of adjacent tooth resistance is essential in wisdom teeth extraction to prevent adjacent tooth trauma, however it lacks adequate attention nowadays. This study aims at suggesting special extraction methods based on adjacent tooth resistance analysis for prevention of adjacent tooth damage. In this study, 136 complicated mandibular third molars extracted using piezosurgery were reviewed and classified based on the adjacent teeth resistances shown in orthopantomogram (OPG) during their mesio-distal rotations: degree I refers to teeth with no adjacent teeth resistance; degree II refers to teeth with resistance released after mesial-half crown sectioning; degree III refers to teeth which still had resistance after mesial-half crown sectioning. With the use of surgical simulations using cone beam computerized tomography (CBCT) reconstruction, all teeth in degree I were designed to rotate mesio-distally; 86.36%(38/44) teeth in degree II were designed to rotate mesio-distally after mesio-half crown sectioning; 69.09%(36/55) teeth in degree III were designed to rotate bucco-lingually. All teeth were extracted successfully, and only one adjacent tooth was subluxated due to the incomplete bone removal. Our study suggested that in order to prevent adjacent teeth trauma, complete bone removal is of importance, and impacted teeth with higher adjacent teeth trauma risks should consider bucco-lingual rotations. PMID:27974819

  7. Adjacent tooth trauma in complicated mandibular third molar surgery: Risk degree classification and digital surgical simulation.

    Science.gov (United States)

    Ye, Zhou-Xi; Yang, Chi; Ge, Jing

    2016-12-15

    Analysis of adjacent tooth resistance is essential in wisdom teeth extraction to prevent adjacent tooth trauma, however it lacks adequate attention nowadays. This study aims at suggesting special extraction methods based on adjacent tooth resistance analysis for prevention of adjacent tooth damage. In this study, 136 complicated mandibular third molars extracted using piezosurgery were reviewed and classified based on the adjacent teeth resistances shown in orthopantomogram (OPG) during their mesio-distal rotations: degree I refers to teeth with no adjacent teeth resistance; degree II refers to teeth with resistance released after mesial-half crown sectioning; degree III refers to teeth which still had resistance after mesial-half crown sectioning. With the use of surgical simulations using cone beam computerized tomography (CBCT) reconstruction, all teeth in degree I were designed to rotate mesio-distally; 86.36%(38/44) teeth in degree II were designed to rotate mesio-distally after mesio-half crown sectioning; 69.09%(36/55) teeth in degree III were designed to rotate bucco-lingually. All teeth were extracted successfully, and only one adjacent tooth was subluxated due to the incomplete bone removal. Our study suggested that in order to prevent adjacent teeth trauma, complete bone removal is of importance, and impacted teeth with higher adjacent teeth trauma risks should consider bucco-lingual rotations.

  8. KAMG: A Tool for Converting Blood Ties and Affinity Ties into Adjacency Matrices

    Directory of Open Access Journals (Sweden)

    Hang Xiong

    2016-07-01

    Full Text Available Kinship Adjacency Matrix Generator (KAMG is a browser-based software for creating adjacency matrices using the information of kinship ties. Specifically, it is capable of converting the family trees in the format of GEDCOM files into adjacency matrices of blood relationship. With the data of intermarriages between different families, it can further create the adjacency matrix of affinity relationship for the families. The outcomes can be directly used to create networks. KAMG is written in JavaScript and implemented on web browsers. It is completely open source and the source code is publicly available on GitHub.

  9. Mangroves as a major source of soil carbon storage in adjacent seagrass meadows

    Science.gov (United States)

    Chen, Guangcheng; Azkab, Muhammad Husni; Chmura, Gail L.; Chen, Shunyang; Sastrosuwondo, Pramudji; Ma, Zhiyuan; Dharmawan, I. Wayan Eka; Yin, Xijie; Chen, Bin

    2017-01-01

    Mangrove forests have the potential to export carbon to adjacent ecosystems but whether mangrove-derived organic carbon (OC) would enhance the soil OC storage in seagrass meadows adjacent to mangroves is unclear. In this study we examine the potential for the contribution of mangrove OC to seagrass soils on the coast of North Sulawesi, Indonesia. We found that seagrass meadows adjacent to mangroves had significantly higher soil OC concentrations, soil OC with lower δ 13C, and lower bulk density than those at the non-mangrove adjacent meadows. Soil OC storage to 30 cm depth ranged from 3.21 to 6.82 kg C m−2, and was also significantly higher at the mangrove adjacent meadows than those non-adjacent meadows. δ13C analyses revealed that mangrove OC contributed 34 to 83% to soil OC at the mangrove adjacent meadows. The δ13C value of seagrass plants was also different between the seagrasses adjacent to mangroves and those which were not, with lower values measured at the seagrasses adjacent to mangroves. Moreover, we found significant spatial variation in both soil OC concentration and storage, with values decreasing toward sea, and the contribution of mangrove-derived carbon also reduced with distance from the forest. PMID:28186151

  10. Early diagenesis and authigenic mineral formation in mobile muds of the Changjiang Estuary and adjacent shelf

    Science.gov (United States)

    Zhao, Bin; Yao, Peng; Bianchi, Thomas S.; Xu, Yahong; Liu, Hui; Mi, Tiezhu; Zhang, Xiao-Hua; Liu, Jiwen; Yu, Zhigang

    2017-08-01

    Large-river delta-front estuaries (LDEs) and their adjacent shelf margins are sites of dynamic diagenetic processes that play a significant role in coastal biogeochemical cycling. In this study, we used dissolved inorganic carbon (DIC), redox sensitive elements (Fe2 + and Mn2 +), dissolved inorganic nitrogen (DIN) nutrients (NH4+, NO3-, and NO2-), major cations and anions (K+, Ca2 +, Mg2 +, SO42 -, and Cl-) in bottom-water and sediment pore-waters, to investigate the early chemical diagenesis and authigenic mineral formation in mobile-mud deposits of the Changjiang Estuary and adjacent inner shelf of the East China Sea (ECS). Vertical profiles of DIC and NH4+ in pore-waters had similar trends at most sites, showing a significant increase with depth near the Changjiang Estuary and being relatively constant at offshore sites. Higher pore-water DIC and NH4+ concentrations were observed in nearshore sites in winter, which were likely attributed to exposure of deeper deposits by winter coastal erosion. Nitrification was observed at most sites, and AOB (ammonia-oxidizing bacteria) played a leading role in ammonia oxidation in the study areas. The nitrification-denitrification was likely important in contributing to the loss of DIN in offshore sites during summer. Large inputs of organic carbon (OC) and terrestrial materials from Changjiang River resulted in intense sulfate reduction and Fe and Mn reduction in nearshore sites. Lower C/N and C/S ratios coupled with an apparent decrease in pore-water Ca2 + and Mg2+ concentrations with depth near the Changjiang Estuary, which indicated that authigenic carbonate formation occurs in these sediments. Decreases in K+ and Mg2 + with depth reflected that reverse weathering was an important process of authigenic mineral formation in these sediments. We conclude that adsorption process, seasonal erosion-redeposition, and summer hypoxic conditions of bottom-waters may play an important role in early diagenesis processes and

  11. Relationship between Rock Varnish and Adjacent Mineral Dust Compositions Using Microanalytical Techniques

    Science.gov (United States)

    Macholdt, D.; Jochum, K. P.; Otter, L.; Stoll, B.; Weis, U.; Pöhlker, C.; Müller, M.; Kappl, M.; Weber, B.; Kilcoyne, A. L. D.; Weigand, M.; Al-Amri, A. M.; Andreae, M. O.

    2015-12-01

    Rock varnishes are up to 250 μm thick, Mn- and Fe-rich, dark black to brownish-orange lustrous rock coatings. Water and aeolian dust (60-70%), in combination with biological oxidation or inorganic precipitation processes, or even a combination of both, induce varnish growth rates of a few μm per 1000 a, indicating that element enrichment and aging processes are of major importance for the varnish formation. A combination of 200 nm-fs laser- and 213 nm-ns laser ablation- inductively coupled plasma-mass spectrometry (LA-ICP-MS), focused ion beam (FIB) slicing, and scanning transmission X-ray microscopy-near edge X-ray absorption fine structure spectroscopy (STXM-NEXAFS) was chosen for high-spatial-resolution analyses. The aim was to identify provenance, chemistry, and dynamics of the varnishes, and their formation over the millennia. To this end, mineral dust and adjacent varnishes were sampled in six arid to semi-arid deserts, in Israel, South Africa, California, and Saudi Arabia. Dust minerals incorporated in the varnishes were examined by STXM-NEXAFS spectroscopic and element mapping at the nm scale. Varnishes from different locations can be distinguished by element ratio plots of Pb/Ni vs. Mn/Ba. A comparison of dust element ratios of particles <50 μm to ratios of adjacent varnishes reveals much lower values for dust. However, the factors between the element ratios of dust and of varnish are similar for four of six regions (Mn/Ba: 6 ± 2; Pb/Ni: 4 ± 3). Two of the six regions diverge, which are South African (Mn/Ba: 20, Pb/Ni: 0.5) and Californian (Anza Borrego Desert: Mn/Ba: 4.5; Pb/Ni: 16.5) varnishes.The results indicate that the enrichment and degradation processes might be similar for most locations, and that Mn and Pb are preferably incorporated and immobilized in most varnishes compared to Ba and Ni. The Pb/Ni ratios of the South African varnishes are indicators for either a preferred incorporation of Ni compared to Pb from available dust, and

  12. The influence of concentration of pyrrole on the wave absorption performance of the polypyrrole coated cotton composites%吡咯浓度对聚吡咯涂层棉复合材料吸波性能的影响

    Institute of Scientific and Technical Information of China (English)

    刘元军; 赵晓明

    2016-01-01

    随着手机、电脑、电视等广泛应用于生活和工作中,电磁辐射日益严重,而电磁辐射危害人体健康且影响精密电子设备的运行.为了解决上述问题,以棉机织物为基布,以吡咯为单体,采用原位聚合法制备具有良好吸波性能的柔性聚吡咯涂层棉复合材料,探讨了吡咯浓度对复合材料介电常数实部、虚部、损耗角正切、表面电阻的影响,并对其外观形貌进行了研究.研究表明:吡咯浓度对聚吡咯涂层棉复合材料介电常数实部、虚部、损耗角正切、表面电阻影响较大;吡咯浓度为0.6 mol/L时,聚吡咯涂层棉复合材料的介电常数实部和虚部均最大,吡咯浓度为0.4 mol/L时,聚吡咯涂层棉复合材料损耗角正切值最大.%With the wide application of mobile phone, computer, TV and so on in life and work, electromagnetic radiation is increasingly serious. Electromagnetic radiation causes serious damage to human health and affects the operation of sophisticated electronic equipment. The polypyrrole coated cotton composites with good wave absorption performance were produced using pyrrole as monomer by in-situ polymerization on cotton fabric. Firstly, the influence of concentration of pyrrole on the dielectric constant, dielectric loss, and surface resistance of composites were discussed. Secondly, exterior morphology was analyzed. The results showed that the concentration of pyrrole have great influence on the dielectric constant, dielectric loss, and surface resistance of the composite material. When pyrrole concentration was 0.6 mol/L, the dielectric constant real part and imaginary part of the polypyrrole coated cotton composites was the maximum. When pyrrole concentration was 0.4 mol/L, the loss tangent value of the polypyrrole coated cotton composites was the maximum.

  13. Pyrrole and 2,5-heptanedione in the urine of rats and 2,5-heptanedione in the urine of man: analytical determination of excretion upon exposure to n-heptane; Pyrrole und 2,5-Heptandion im Urin der Ratte und 2,5-Heptandion im Urin des Menschen: Analytische Bestimmung der Ausscheidung nach Exposition gegn n-Heptan

    Energy Technology Data Exchange (ETDEWEB)

    Stoermer, A.G.C.

    1997-09-01

    A method for quantifying levels of the neurotoxic metabolite 2,5-heptanedione in rats and man after experimental exposure to n-heptane was developed. It consisted in determining the quantity of 2,5-heptanedione excreted in urine and the relevant excretion kinetics. Moreover, the excretion of pyrrole in the urine of rats was measured. In the urine of non-exposed rats and man, a basic excretion of 2,5-heptanedione was measured, with the rates of excretion being 0.11 and 4.5 nmol per hour, respectively. This basic excretion of 2,5-heptanedione is assumed to have an endogenous cause. The quantitive investigation of the dose dependence of the excretion of 2,5-heptanedione and pyrrole in the urine of rats and of 2,5-heptanedione in the urine of man is a prerequisite for assessing the risk posed by n-heptane with a view to peripheral neuropathies. (orig./MG) [Deutsch] Ziel dieser Arbeit war die Entwicklung einer Methode zur Quantifizierung der Belastung von Ratte und Mensch mit dem neurotoxischen Metaboliten 2,5-Heptandion nach experimentellen Expositionen gegen n-Heptan. Dazu sollte jeweils die ausgeschiedene Menge und die zugehoerige Ausscheidungskinetik von 2,5-Heptandion im Urin bestimmt werden. Darueber hinaus sollte die Ausscheidung von Pyrrolen im Urin von Ratten gemessen werden. Im Urin von nicht exponierten Ratten und Menschen wurde eine Grundausscheidung von 2,5-Heptandion gefunden, wobei die Ausscheidungsraten jeweils 0,11 bzw. 4,5 nmol/h betrugen. Fuer die Grundausscheidung von 2,5-Heptandion wird ein endogener Ursprung angenommen. Die quantitativen Untersuchungen zur Dosisabhaengigkeit der Ausscheidung im Urin von 2,5-Heptandion und Pyrrolen bei der Ratte und von 2,5-Heptandion beim Menschen sind eine Grundvoraussetzung fuer eine Abschaetzung des Risikos von n-Heptan fuer periphere Neuropathien. (orig./MG)

  14. Fusing tetrapyrroles to graphene edges by surface-assisted covalent coupling

    Science.gov (United States)

    He, Yuanqin; Garnica, Manuela; Bischoff, Felix; Ducke, Jacob; Bocquet, Marie-Laure; Batzill, Matthias; Auwärter, Willi; Barth, Johannes V.

    2017-01-01

    Surface-assisted covalent linking of precursor molecules enables the fabrication of low-dimensional nanostructures, which include graphene nanoribbons. One approach to building functional multicomponent systems involves the lateral anchoring of organic heteromolecules to graphene. Here we demonstrate the dehydrogenative coupling of single porphines to graphene edges on the same metal substrate as used for graphene synthesis. The covalent linkages are visualized by scanning probe techniques with submolecular resolution, which directly reveals bonding motifs and electronic features. Distinct configurations are identified that can be steered towards entities predominantly fused to graphene edges through two pyrrole rings by thermal annealing. Furthermore, we succeeded in the concomitant metallation of the macrocycle with substrate atoms and the axial ligation of adducts. Such processes combined with graphene-nanostructure synthesis has the potential to create complex materials systems with tunable functionalities.

  15. Synthesis, characterisation and electrical properties of supramolecular DNA-templated polymer nanowires of 2,5-(bis-2-thienyl)-pyrrole.

    Science.gov (United States)

    Watson, Scott M D; Hedley, Joseph H; Galindo, Miguel A; Al-Said, Said A F; Wright, Nick G; Connolly, Bernard A; Horrocks, Benjamin R; Houlton, Andrew

    2012-09-17

    Supramolecular polymer nanowires have been prepared by using DNA-templating of 2,5-(bis-2-thienyl)-pyrrole (TPT) by oxidation with FeCl(3) in a mixed aqueous/organic solvent system. Despite the reduced capacity for strong hydrogen bonding in polyTPT compared to other systems, such as polypyrrole, the templating proceeds well. FTIR spectroscopic studies confirm that the resulting material is not a simple mixture and that the two types of polymer interact. This is indicated by shifts in bands associated with both the phosphodiester backbone and the nucleobases. XPS studies further confirm the presence of DNA and TPT, as well as dopant Cl(-) ions. Molecular dynamics simulations on a [{dA(24):dT(24)}/{TPT}(4)] model support these findings and indicate a non-coplanar conformation for oligoTPT over much of the trajectory. AFM studies show that the resulting nanowires typically lie in the 7-8 nm diameter range and exhibit a smooth, continuous, morphology. Studies on the electrical properties of the prepared nanowires by using a combination of scanned conductance microscopy, conductive AFM and variable temperature two-terminal I-V measurements show, that in contrast to similar DNA/polymer systems, the conductivity is markedly reduced compared to bulk material. The temperature dependence of the conductivity shows a simple Arrhenius behaviour consistent with the hopping models developed for redox polymers.

  16. 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).

    Science.gov (United States)

    Hügle, Martin; Lucas, Xavier; Weitzel, Gerhard; Ostrovskyi, Dmytro; Breit, Bernhard; Gerhardt, Stefan; Einsle, Oliver; Günther, Stefan; Wohlwend, Daniel

    2016-02-25

    Several human diseases, including cancer, show altered signaling pathways resulting from changes in the activity levels of epigenetic modulators. In the past few years, small-molecule inhibitors against specific modulators, including the bromodomain and extra-terminal (BET) bromodomain family of acetylation readers, have shown early promise in the treatment of the genetically defined midline carcinoma and hematopoietic malignancies. We have recently developed a novel potent inhibitor of BET proteins, 1 (XD14[ Angew. Chem., Int. Ed. 2013, 52, 14055]), which exerts a strong inhibitory potential on the proliferation of specific leukemia cell lines. In the study presented here, we designed analogues of 1 to study the potential of substitutions on the 4-acyl pyrrole backbone to occupy additional sites within the substrate recognition site of BRD4(1). The compounds were profiled using ITC, DSF, and X-ray crystallography. We could introduce several substitutions that address previously untargeted areas of the substrate recognition site. This work may substantially contribute to the development of therapeutics with increased target specificity against BRD4-related malignancies.

  17. Determination of silver(I) by electrothermal-AAS in a microdroplet formed from a homogeneous liquid-liquid extraction system using tetraspirocyclohexylcalix[4]pyrroles.

    Science.gov (United States)

    Ghiasvand, Ali Reza; Moradi, Farzaneh; Sharghi, Hashem; Hasaninejad, Ali Reza

    2005-04-01

    A simple and efficient method for the selective separation and preconcentration of Ag+ using homogeneous liquid-liquid extraction was developed. Tetraspirocyclohexylcalix[4]pyrrole (TSCC4P) was synthesized and investigated as a suitable selective complexing ligand for Ag+. Zonyl FSA (FSA) was applied as a phase-separator agent under mild pH conditions. Under the optimal conditions ([TSCC4P] = 3.4 x 10(-4) M, [THF] = 25.0% v/v, [FSA] = 1.25% w/v, and pH = 4.5), 5 microg of Ag+ in 6.0 ml aqueous phase could be extracted quantitatively into 20 microl of the sedimented phase. The maximum concentration factor was 300-fold. The limit of detection of the proposed method was 0.005 ng/ml. The reproducibility of the proposed method was at most 3.5%. The influence of the pH, type and volume of the water-miscible organic solvent, concentration of FSA, concentration of the complexing ligand and the effect of different diverse ions on the extraction and determination of Ag+ were investigated. The proposed method was applied to the extraction and determination of Ag+ in different water samples.

  18. Sequence-specific DNA alkylation and transcriptional inhibition by long-chain hairpin pyrrole-imidazole polyamide-chlorambucil conjugates targeting CAG/CTG trinucleotide repeats.

    Science.gov (United States)

    Asamitsu, Sefan; Kawamoto, Yusuke; Hashiya, Fumitaka; Hashiya, Kaori; Yamamoto, Makoto; Kizaki, Seiichiro; Bando, Toshikazu; Sugiyama, Hiroshi

    2014-09-01

    Introducing novel building blocks to solid-phase peptide synthesis, we readily synthesized long-chain hairpin pyrrole-imidazole (PI) polyamide-chlorambucil conjugates 3 and 4 via the introduction of an amino group into a GABA (γ-turn) contained in 3, to target CAG/CTG repeat sequences, which are associated with various hereditary disorders. A high-resolution denaturing polyacrylamide sequencing gel revealed sequence-specific alkylation both strands at the N3 of adenines or guanines in CAG/CTG repeats by conjugates 3 and 4, with 11bp recognition. In vitro transcription assays using conjugate 4 revealed that specific alkylation inhibited the progression of RNA polymerase at the alkylating sites. Chiral substitution of the γ-turn with an amino group resulted in higher binding affinity observed in SPR assays. These assays suggest that conjugates 4 with 11bp recognition has the potential to cause specific DNA damage and transcriptional inhibition at the alkylating sites. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Dendrimer Templated Synthesis of One Nanometer Rh and Pt Particles Supported on Mesoporous Silica: Catalytic Activity for Ethylene and Pyrrole Hydrogenation.

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Wenyu; Kuhn, John N.; Tsung, Chia-Kuang; Zhang, Yawen; Habas, Susan E.; Yang, Peidong; Somorjai, Gabor A.

    2008-05-09

    Monodisperse rhodium (Rh) and platinum (Pt) nanoparticles as small as {approx}1 nm were synthesized within a fourth generation polyaminoamide (PAMAM) dendrimer, a hyperbranched polymer, in aqueous solution and immobilized by depositing onto a high-surface-area SBA-15 mesoporous support. X-ray photoelectron spectroscopy indicated that the as-synthesized Rh and Pt nanoparticles were mostly oxidized. Catalytic activity of the SBA-15 supported Rh and Pt nanoparticles was studied with ethylene hydrogenation at 273 and 293 K in 10 torr of ethylene and 100 torr of H{sub 2} after reduction (76 torr of H{sub 2} mixed with 690 torr of He) at different temperatures. Catalysts were active without removing the dendrimer capping but reached their highest activity after hydrogen reduction at a moderate temperature (423 K). When treated at a higher temperature (473, 573, and 673 K) in hydrogen, catalytic activity decreased. By using the same treatment that led to maximum ethylene hydrogenation activity, catalytic activity was also evaluated for pyrrole hydrogenation.

  20. Self-doped anthranilic acid-pyrrole copolymer/gold electrodes for selective preconcentration and determination of Cu(I) by differential pulse anodic stripping voltammetry.

    Science.gov (United States)

    Nateghi, M R; Fallahian, M H

    2007-05-01

    Electropolymerization of anthranilic acid/pyrrole (AA/PY) at solid substrate electrodes (platinum, gold, and glassy carbon) gave stable and water-insoluble films under a wide range of pH. Combining high conductivity of the polypyrrole (PPY) and pH independence of the electrochemical activity of the self-doped carboxylic acid-substituted polyaniline allows us to prepare an improved functionalized PPY-modified electrode to collect and measure Cu(I) species. The differential pulse stripping analysis of the copper ions using a polyanthranilic acid-co-polypyrrole (PAA/PPY)-modified electrode consisted of three steps: accumulation, electrochemical reduction to the elemental copper and stripping step. Factors affecting these steps, including electropolymerization conditions, accumulation and stripping medium, reduction potential, reduction time and accumulation time, were systematically investigated. A detection limit of 5.3 x 10(-9) M Cu(I) was achieved for a 7.0 min accumulation. For 12 determinations of Cu(I) at concentrations of 1.0 x 10(-8) M, an RSD of 3.5% was obtained. The log I(p) was found to vary linearly with log[Cu(I)] in the concentration range from 7.0 x 10(-9) to 1.0 x 10(-5) M.

  1. Synthesis, cytotoxic activity, and tubulin polymerization inhibitory activity of new pyrrol-2(3H)-ones and pyridazin-3(2H)-ones.

    Science.gov (United States)

    Abbas, Samar Hafez; Abuo-Rahma, Gamal El-Din A A; Abdel-Aziz, Mohamed; Aly, Omar M; Beshr, Eman A; Gamal-Eldeen, Amira M

    2016-06-01

    A series of new pyrrol-2(3H)-ones 4a-f and pyridazin-3(2H)-ones 7a-f were synthesized and characterized using different spectroscopic tools. Some of the tested compounds revealed moderate activity against 60 cell lines. The E form of the pyrrolones 4 showed good cytotoxic activity than both the Z form and the corresponding open amide form. Furthermore, the in vitro cytotoxic activity against HepG2 and MCF-7 cell lines revealed that compounds (E)4b, 6f and 7f showed good cytotoxic activity against HepG2 with IC50 values of 11.47, 7.11 and 14.80μM, respectively. Compounds (E)4b, 6f, 7d and 7f showed a pronounced inhibitory effect against cellular localization of tubulin. Flow cytometric analysis indicated that HepG2 cells treated with (E)4b showed a predominated growth arrest at the S-phase compared to that of G2/M-phase. Molecular modeling study using MOE® program indicated that most of the target compounds showed good binding of β-subunit of tubulin with the binding free energy (dG) values about -10kcal/mole.

  2. 1,4-Dihydropyrrolo[3,2-b]pyrroles as a Single Component Photoactive Layer: A New Paradigm for Broadband Detection.

    Science.gov (United States)

    Canjeevaram Balasubramanyam, Ram Kumar; Kandjani, Ahmad E; Harrison, Christopher J; Abdul Haroon Rashid, Syed Sulthan Alaudeen; Sabri, Ylias M; Bhargava, Suresh K; Narayan, Ramanuj; Basak, Pratyay; Ippolito, Samuel J

    2017-08-23

    Single component organic photodetectors capable of broadband light sensing represent a paradigm shift for designing flexible and inexpensive optoelectronic devices. The present study demonstrates the application of a new quadrupolar 1,4-dihydropyrrolo[3,2-b]pyrrole derivative with spectral sensitivity across 350-830 nm as a potential broadband organic photodetector (OPD) material. The amphoteric redox characteristics evinced from the electrochemical studies are exploited to conceptualize a single component OPD with ITO and Al as active electrodes. The photodiode showed impressive broadband photoresponse to monochromatic light sources of 365, 470, 525, 589, 623, and 830 nm. Current density-voltage (J-V) and transient photoresponse studies showed stable and reproducible performance under continuous on/off modulations. The devices operating in reverse bias at 6 V displayed broad spectral responsivity (R) and very good detectivity (D*) peaking a maximum 0.9 mA W(-1) and 1.9 × 10(10) Jones (at 623 nm and 500 μW cm(-2)) with a fast rise and decay times of 75 and 140 ms, respectively. Low dark current densities ranging from 1.8 × 10(-10) Acm(-2) at 1 V to 7.2 × 10(-9) A cm(-2) at 6 V renders an operating range to amplify the photocurrent signal, spectral responsivity, and detectivity. Interestingly, the fabricated OPDs display a self-operational mode which is rarely reported for single component organic systems.

  3. Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach.

    Science.gov (United States)

    Kurt, M; Sas, E Babur; Can, M; Okur, S; Icli, S; Demic, S; Karabacak, M; Jayavarthanan, T; Sundaraganesan, N

    2016-01-05

    A complete structural and vibrational analysis of the 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid (TPBA), was carried out by ab initio calculations, at the density functional theory (DFT) method. Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO) (13)C NMR and (1)H NMR chemical shift values of (TPBA), in the ground state have been calculated by using ab initio density functional theory (DFT/B3LYP) method with 6-311G(d,p) as basis set for the first time. Comparison of the observed fundamental vibrational modes of (TPBA) and calculated results by DFT/B3LYP method indicates that B3LYP level of theory giving yield good results for quantum chemical studies. Vibrational wavenumbers obtained by the DFT/B3LYP method are in good agreement with the experimental data. The study was complemented with a natural bond orbital (NBO) analysis, to evaluate the significance of hyperconjugative interactions and electrostatic effects on such molecular structure. By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals analysis and thermodynamic properties of TPBA were investigated using theoretical calculations.

  4. Bis{2-[(4-chlorophenyliminomethyl]pyrrol-1-ido-κ2N,N′}bis(dimethylamido-κNtitanium(IV toluene monosolvate

    Directory of Open Access Journals (Sweden)

    Yahong Li

    2012-05-01

    Full Text Available The mononuclear title compound, [Ti(C11H8ClN22(C2H6N2]·C7H8, was synthesized by the reaction of N-(4-chlorophenyl-2-pyrrolylcarbaldimine with Ti(C2H6N4. The TiIV ion is situated on a twofold rotation axis and displays a distorted octahedral geometry defined by four N atoms from two 2-[(4-chlorophenyliminomethyl]pyrrol-1-ide ligands and two N atoms from two dimethylamine ligands. The Ti—Npyrrole bond length [2.1041 (19 Å] is longer than the Ti—Ndimethylamine bond length [1.9013 (19 Å]; the imine N atom exhibits the longest Ti—N bond [2.3152 (17 Å]. The toluene solvent molecule is located on a twofold rotation axis running through the C atom of the methyl group. Consequently, the H atoms of the latter are rotationally disordered. The compound contains no markable hydrogen-bonding interactions.

  5. Photocatalytic Degradation of Eosin Yellow Using Poly(pyrrole-co-aniline-Coated TiO2/Nanocellulose Composite under Solar Light Irradiation

    Directory of Open Access Journals (Sweden)

    T. S. Anirudhan

    2015-01-01

    Full Text Available The present study describes the feasibility of a novel adsorbent cum photocatalyst, poly(pyrrole-co-aniline-coated TiO2/nanocellulose composite (P(Py-co-An-TiO2/NCC, to remove eosin yellow (EY from aqueous solutions. The removal of EY was investigated by batch adsorption followed by photocatalysis. The effect of various adsorption parameters like adsorbent dose, pH, contact time, initial concentration, and ionic strength has been optimized for treating effluents from the dye industry. Adsorption of EY reached maximum at pH 4.5 and complete removal of dye was achieved using 3.5 g/L of P(Py-co-An-TiO2/NCC. Adsorption equilibrium data were fitted with Langmuir and Fritz-Schlunder isotherm models and the kinetics of adsorption follows a second-order mechanism. The adsorption capacity of P(Py-co-An-TiO2/NCC was found to be 3.39 × 10−5 mol/g and reached equilibrium within 90 min. The photocatalytic degradation of adsorbed dye under sunlight was possible and about 92.3% of dye was degraded within 90 min. The reusability of P(Py-co-An-TiO2/NCC was also investigated. The results indicate that P(Py-co-An-TiO2/NCC is the best material for the wiping out of EY from aqueous solutions.

  6. Synthesis and characterization of reduced graphene oxide supported gold nanoparticles-poly(pyrrole-co-pyrrolepropylic acid) nanocomposite-based electrochemical biosensor.

    Science.gov (United States)

    Puri, Nidhi; Niazi, Asad; Srivastava, Avanish K; Rajesh

    2014-10-01

    A conducting poly(pyrrole-co-pyrrolepropylic acid) copolymer nanocomposite film (AuNP-PPy-PPa) incorporating gold nanoparticles (AuNP) was electrochemically grown using a single step procedure over electrochemically reduced graphene oxide (RGO) flakes deposited on a silane-modified indium-tin-oxide (ITO) glass plate. The RGO support base provided excellent mechanical and chemical stability to the polymer nanocomposite matrix. The porous nanostructure of AuNP-PPy-PPa/RGO provided a huge accessible area to disperse AuNP, and it avoided metallic agglomeration within the polymer matrix. The AuNP-PPy-PPa/RGO was characterized by high-resolution transmission electron microscopy (HRTEM), contact angle measurements, Fourier transform infrared spectroscopy (FTIR), and electrochemical techniques. The pendant carboxyl group of AuNP-PPy-PPa/RGO was covalently bonded with myoglobin protein antibody, Ab-Mb, for the construction of a bioelectrode. Electrochemical impedance spectroscopy technique was used for the characterization of the bioelectrode and as an impedimetric biosensor for the detection of human cardiac biomarker, Ag-cMb. The bioelectrode exhibited a linear impedimetric response to Ag-cMb in the range of 10 ng mL(-1) to 1 μg mL(-1), in phosphate-buffered solution (PBS) (pH 7.4, 0.1 M KCl) with a sensitivity of 92.13 Ω cm(2) per decade.

  7. Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach

    Science.gov (United States)

    Kurt, M.; Sas, E. Babur; Can, M.; Okur, S.; Icli, S.; Demic, S.; Karabacak, M.; Jayavarthanan, T.; Sundaraganesan, N.

    2016-01-01

    A complete structural and vibrational analysis of the 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid (TPBA), was carried out by ab initio calculations, at the density functional theory (DFT) method. Molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO) 13C NMR and 1H NMR chemical shift values of (TPBA), in the ground state have been calculated by using ab initio density functional theory (DFT/B3LYP) method with 6-311G(d,p) as basis set for the first time. Comparison of the observed fundamental vibrational modes of (TPBA) and calculated results by DFT/B3LYP method indicates that B3LYP level of theory giving yield good results for quantum chemical studies. Vibrational wavenumbers obtained by the DFT/B3LYP method are in good agreement with the experimental data. The study was complemented with a natural bond orbital (NBO) analysis, to evaluate the significance of hyperconjugative interactions and electrostatic effects on such molecular structure. By using TD-DFT method, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental one is determined. In addition, the molecular electrostatic potential (MEP), frontier molecular orbitals analysis and thermodynamic properties of TPBA were investigated using theoretical calculations.

  8. Performance limitations in thieno[3,4-c]pyrrole-4,6-dione-based polymer:ITIC solar cells

    KAUST Repository

    Yang, Fan

    2017-08-15

    We report a systematic study of the efficiency limitations of non-fullerene organic solar cells that exhibit a small energy loss (Eloss) between the polymer donor and the non-fullerene acceptor. To clarify the impact of Eloss on the performance of the solar cells, three thieno[3,4-c]pyrrole-4,6-dione-based conjugated polymers (PTPD3T, PTPD2T, and PTPDBDT) are employed as the electron donor, which all have complementary absorption spectra compared with the ITIC acceptor. The corresponding photovoltaic devices show that low Eloss (0.54 eV) in PTPDBDT:ITIC leads to a high open-circuit voltage (Voc) of 1.05 V, but also to a small quantum efficiency, and in turn photocurrent. The high Voc or small energy loss in the PTPDBDT-based solar cells is a consequence of less non-radiative recombination, whereas the low quantum efficiency is attributed to the unfavorable micro-phase separation, as confirmed by the steady-state and time-resolved photoluminescence experiments, grazing-incidence wide-angle X-ray scattering, and resonant soft X-ray scattering (R-SoXS) measurements. We conclude that to achieve high performance non-fullerene solar cells, it is essential to realize a large Voc with small Eloss while simultaneously maintaining a high quantum efficiency by manipulating the molecular interaction in the bulk-heterojunction.

  9. Fluorides leaching from restorative materials and the effect on adjacent teeth

    DEFF Research Database (Denmark)

    Qvist, Vibeke; Poulsen, Agneta; Teglers, Poul Thorpen

    2010-01-01

    Placing a Class II restoration in a tooth changes the local environment, including that for the adjacent tooth. Apart from the change to a less- or non-cariogenic environment for the restored tooth, the effect of leachable components from a restoration in the adjacent tooth should be taken into c...

  10. Are Caribbean mangroves important feeding grounds for juvenile reef fish from adjacent seagrass beds?

    NARCIS (Netherlands)

    Nagelkerken, I.A.; Velde, G. van der

    2004-01-01

    Little evidence is available on how juvenile fishes utilise seagrass beds and adjacent mangroves as feeding habitats. In this study we tested the degree to which Caribbean mangroves are utilised as feeding grounds by the fish community from adjacent seagrass beds. Stable carbon and nitrogen isotope

  11. 33 CFR 162.215 - Lake Tahoe, Nev.; restricted area adjacent to Nevada Beach.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 2 2010-07-01 2010-07-01 false Lake Tahoe, Nev.; restricted area adjacent to Nevada Beach. 162.215 Section 162.215 Navigation and Navigable Waters COAST GUARD, DEPARTMENT... § 162.215 Lake Tahoe, Nev.; restricted area adjacent to Nevada Beach. (a) The restricted area....

  12. Are Caribbean mangroves important feeding grounds for juvenile reef fish from adjacent seagrass beds?

    NARCIS (Netherlands)

    Nagelkerken, I.A.; Velde, G. van der

    2004-01-01

    Little evidence is available on how juvenile fishes utilise seagrass beds and adjacent mangroves as feeding habitats. In this study we tested the degree to which Caribbean mangroves are utilised as feeding grounds by the fish community from adjacent seagrass beds. Stable carbon and nitrogen isotope

  13. 33 CFR 334.1060 - Oakland Outer Harbor adjacent to the Oakland Army Base; restricted area.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 3 2010-07-01 2010-07-01 false Oakland Outer Harbor adjacent to the Oakland Army Base; restricted area. 334.1060 Section 334.1060 Navigation and Navigable Waters... REGULATIONS § 334.1060 Oakland Outer Harbor adjacent to the Oakland Army Base; restricted area. (a) The...

  14. Variable length adjacent partitioning for PTS based PAPR reduction of OFDM signal

    Energy Technology Data Exchange (ETDEWEB)

    Ibraheem, Zeyid T.; Rahman, Md. Mijanur; Yaakob, S. N.; Razalli, Mohammad Shahrazel; Kadhim, Rasim A. [School of Computer and Communication Engineering, Universiti Malaysia Perlis, 02600 Arau, Perlis (Malaysia)

    2015-05-15

    Peak-to-Average power ratio (PAPR) is a major drawback in OFDM communication. It leads the power amplifier into nonlinear region operation resulting into loss of data integrity. As such, there is a strong motivation to find techniques to reduce PAPR. Partial Transmit Sequence (PTS) is an attractive scheme for this purpose. Judicious partitioning the OFDM data frame into disjoint subsets is a pivotal component of any PTS scheme. Out of the existing partitioning techniques, adjacent partitioning is characterized by an attractive trade-off between cost and performance. With an aim of determining effects of length variability of adjacent partitions, we performed an investigation into the performances of a variable length adjacent partitioning (VL-AP) and fixed length adjacent partitioning in comparison with other partitioning schemes such as pseudorandom partitioning. Simulation results with different modulation and partitioning scenarios showed that fixed length adjacent partition had better performance compared to variable length adjacent partitioning. As expected, simulation results showed a slightly better performance of pseudorandom partitioning technique compared to fixed and variable adjacent partitioning schemes. However, as the pseudorandom technique incurs high computational complexities, adjacent partitioning schemes were still seen as favorable candidates for PAPR reduction.

  15. Treatment Outcome and Patient Satisfaction with Two Adjacent Implant-Supported Restorations in the Esthetic Zone

    NARCIS (Netherlands)

    Tymstra, Nynke; Meijer, Henny J. A.; Stellingsma, Kees; Raghoebar, Gerry M.; Vissink, Arjan

    2010-01-01

    The purpose of this study was to evaluate the clinical and radiographic parameters as well as the esthetic outcome of two adjacent implant-supported restorations and the surrounding peri-implant mucosa in the maxillary esthetic zone. Ten patients were treated with two adjacent implants in the anteri

  16. Assessment of heavy metal levels in surface sediments of estuaries and adjacent coastal areas in China

    Science.gov (United States)

    Liu, Xianbin; Li, Deliang; Song, Guisheng

    2017-03-01

    This article investigates the variations of contamination levels of heavy metals such as copper, lead, chromium, cadmium, zinc, arsenic, and mercury over time in surface sediments of the Changjiang River Estuary (CRE), Yellow River Estuary (YRE), Pearl River Estuary (PRE), and their adjacent coastal areas in China. The contamination factor (CF), pollution load index (PLI), and geoaccumulation index ( I geo) are used to evaluate the quality of the surface sediments in the study areas. The results showed that the CRE, YRE, and their adjacent coastal areas were at a low risk of contamination in terms of heavy metals, while the PRE and its adjacent coastal area were at a moderate level. By comparison, the concentrations of heavy metals in the surface sediments of the YRE and its adjacent coastal area were relatively lower than those in the CRE, PRE, and their adjacent coastal areas.

  17. Nitrogen Source Apportionment for the Catchment, Estuary, and Adjacent Coastal Waters of the River Scheldt

    Directory of Open Access Journals (Sweden)

    Jan E. Vermaat

    2012-06-01

    Full Text Available Using the systems approach framework (SAF, a coupled model suite was developed for simulating land-use decision making in response to nutrient abatement costs and water and nutrient fluxes in the hydrological network of the Scheldt River, and nutrient fluxes in the estuary and adjacent coastal sea. The purpose was to assess the efficiency of different long-term water quality improvement measures in current and future climate and societal settings, targeting nitrogen (N load reduction. The spatial-dynamic model suite consists of two dynamically linked modules: PCRaster is used for the drainage network and is combined with ExtendSim modules for farming decision making and estuarine N dispersal. Model predictions of annual mean flow and total N concentrations compared well with data available for river and estuary (r² ≥ 0.83. Source apportionment was carried out to societal sectors and administrative regions; both households and agriculture are the major sources of N, with the regions of Flanders and Wallonia contributing most. Load reductions by different measures implemented in the model were comparable (~75% remaining after 30 yr, but costs differed greatly. Increasing domestic sewage connectivity was more effective, at comparatively low cost (47% remaining. The two climate scenarios did not lead to major differences in load compared with the business-as-usual scenario (~88% remaining. Thus, this spatially explicit model of water flow and N fluxes in the Scheldt catchment can be used to compare different long-term policy options for N load reduction to river, estuary, and receiving sea in terms of their effectiveness, cost, and optimal location of implementation.

  18. Influence of Freeze-Thaw Cycles on RNA Integrity of Gastrointestinal Cancer and Matched Adjacent Tissues.

    Science.gov (United States)

    Hu, Ying; Han, Haibo; Wang, Yixue; Song, Lijie; Cheng, Xiaojing; Xing, Xiaofang; Dong, Bin; Wang, Xiaohong; Chen, Meng; Zhang, Lianhai; Ji, Jiafu

    2017-06-01

    Comparative analysis of RNA expression profiles between cancer and adjacent noncancerous tissues is an important part of cancer research. High-quality RNA is essential for consistent, reliable results, especially for identification of cancer biomarkers. However, the impact of freeze-thaw cycles on the quality of RNA both in gastrointestinal cancer and paired adjacent tissues is still unclear. To investigate the influence of freeze-thaw cycles on RNA integrity and overall histomorphology of gastrointestinal cancer and paired adjacent noncancerous tissues. Gastrointestinal cancer and matched adjacent noncancerous tissues were frozen and thawed twice before extracting RNA. Total RNA in each sample was extracted with TRIzol reagents and the RNA integrity was assessed by RNA integrity number (RIN) on an Agilent Bioanalyzer. Light microscopy was then used to assess tissue composition and morphology. RIN values for all samples tended to decrease in correlation with the frequency of freeze-thawing. With an RIN cutoff value of 6, RNA extracted from pancreatic cancer tissues was not qualified after the first freeze-thaw cycle. Moreover, all RNA extracted from adjacent noncancerous tissues had nonqualifying RIN scores after the first freeze-thaw cycle, except for liver tissues. Microscopically, all samples displayed qualified tissue morphology regardless of freeze-thaw cycle frequency. Freeze-thawing affects the RNA integrity, but not the tissue morphology of gastrointestinal cancer and paired adjacent noncancerous tissues. Furthermore, the RNA extracted from adjacent noncancerous tissues is more easily degraded than that in cancer tissues.

  19. Radiosynthesis and in vivo evaluation of [{sup 11}C]-labelled pyrrole-2-carboxamide derivates as novel radioligands for PET imaging of monoamine oxidase A

    Energy Technology Data Exchange (ETDEWEB)

    De Bruyne, Sylvie [Laboratory for Radiopharmacy, Ghent University, 9000 Ghent (Belgium); La Regina, Giuseppe [Istituto Pasteur, Fondazione Cenci Bolognetti, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita di Roma, I-00185 Rome (Italy); Staelens, Steven [IBITECH-Medisip, Ghent University-IBBT, 9000 Ghent (Belgium); Wyffels, Leonie [Laboratory for Radiopharmacy, Ghent University, 9000 Ghent (Belgium); Deleye, Steven [IBITECH-Medisip, Ghent University-IBBT, 9000 Ghent (Belgium); Silvestri, Romano [Istituto Pasteur, Fondazione Cenci Bolognetti, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita di Roma, I-00185 Rome (Italy); De Vos, Filip [Laboratory for Radiopharmacy, Ghent University, 9000 Ghent (Belgium)], E-mail: filipx.devos@ugent.be

    2010-05-15

    Introduction: Since MAO-A is an enzyme involved in the metabolism of neurotransmitters, fluctuations in MAO-A functionality are associated with psychiatric and neurological disorders as well as with tobacco addiction and behaviour. This study reports the radiolabelling of two [{sup 11}C]-labelled pyrrole-2-carboxamide derivates, RS 2315 and RS 2360, along with the characterization of their in vivo properties. Methods: The radiolabelling of [{sup 11}C]-RS 2315 and [{sup 11}C]-RS 2360 was accomplished by alkylation of their amide precursors with [{sup 11}C]CH{sub 3}I. Biodistribution, blocking and metabolite studies of both tracers were performed in NMRI mice. Finally, a PET study in Sprague-Dawley rats was performed for [{sup 11}C]-RS 2360. Results: Both tracers were obtained in a radiochemical yield of approximately 30% with radiochemical purity of >98%. Biodistribution studies showed high brain uptake followed by rapid brain clearance for both radiotracers. In the brain, [{sup 11}C]-RS 2360 was more stable than [{sup 11}C]-RS 2315. Blocking studies in mice could not demonstrate specificity of [{sup 11}C]-RS 2315 towards MAO-A or MAO-B. The blocking and imaging study with [{sup 11}C]-RS 2360 on the other hand indicated specific binding in MAO-A at the earliest time points. Conclusions: [{sup 11}C]-RS 2315 displayed a high nonspecific binding and is therefore not suitable for visualization of MAO-A in vivo. [{sup 11}C]-RS 2360 on the other hand has potential for mapping MAO-A since specific binding is demonstrated.

  20. Evaluation of indoor residual spraying with the pyrrole insecticide chlorfenapyr against pyrethroid-susceptible Anopheles arabiensis and pyrethroid-resistant Culex quinquefasciatus mosquitoes.

    Science.gov (United States)

    Oxborough, R M; Kitau, J; Matowo, J; Mndeme, R; Feston, E; Boko, P; Odjo, A; Metonnou, C G; Irish, S; N'guessan, R; Mosha, F W; Rowland, M W

    2010-10-01

    Chlorfenapyr is a pyrrole insecticide with a unique non-neurological mode of action. Laboratory bioassays of chlorfenapyr comparing the mortality of pyrethroid-susceptible and -resistant Anopheles gambiae s.s. and Culex quinquefasciatus mosquitoes indicated that operational cross-resistance is unlikely to occur (resistance ratio ranged between 0 and 2.1). Three trials of chlorfenapyr indoor residual spraying were undertaken in experimental huts in an area of rice irrigation in northern Tanzania that supports breeding of A. arabiensis. Daily mosquito collections were undertaken to assess product performance primarily in terms of mortality. In the second trial, 250mg/m(2) and 500mg/m(2) chlorfenapyr were tested for residual efficacy over 6 months. Both dosages killed 54% of C. quinquefasciatus, whilst for A. arabiensis 250mg/m(2) killed 48% compared with 41% for 500mg/m(2); mortality was as high at the end of the trial as at the beginning. In the third trial, 250mg/m(2) chlorfenapyr was compared with the pyrethroid alpha-cypermethrin dosed at 30mg/m(2). Chlorfenapyr performance was equivalent to the pyrethroid against A. arabiensis, with both insecticides killing 50% of mosquitoes. Chlorfenapyr killed a significantly higher proportion of pyrethroid-resistant C. quinquefasciatus (56%) compared with alpha-cypermethrin (17%). Chlorfenapyr has the potential to be an important addition to the limited arsenal of public health insecticides for indoor residual control of A. arabiensis and pyrethroid-resistant species of mosquito. Copyright © 2010 Royal Society of Tropical Medicine and Hygiene.

  1. Morphological and physicochemical properties of dip-coated poly {(2,5-diyl pyrrole) [4-nitrobenzylidène]} (PPNB) thin films: towards photovoltaic applications

    Science.gov (United States)

    Mouchaal, Younes; Gherrass, Hamou; Bendoukha Reguig, Abdelkarim; Hachemaoui, Aïcha; Yahiaoui, Ahmed; Makha, Mohamed; Khelil, Abdelbacet; Bernede, Jean-Christian

    2015-02-01

    A new material: conjugated poly {(2,5-diyl pyrrole) [4-nitrobenzylidène]}, that we called (PPNB), has been synthesized and characterized. The cyclic voltammetry has been used in order to estimate first oxidation (Ep) and reduction (En) potentials of our polymer. These values have been assigned, respectively, to the position of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and determination of the energy band gap which have been estimated to be 6.16, 3.89 and 2.27 eV respectively. Energy levels values of the HOMO and LUMO of the PPNB polymeric donor material were evaluated and the results are compatible with an electron transfer to C60 within an eventual junction, such values show that PPNB could be probed for applications in organic solar cells as donor material. PPNB Thin films have been deposited by dip-coating technique from Dichloromethane solvent with different polymer concentrations, and a dipping speed of 3.0 cm/min. For morphological characterization of the films scanning electron microscopy (SEM) was carried out. The samples, when observed by SEM, reveals that the films deposited are less dense, uniform. Cross-sectional SEM micrographs PPNB films show that thickness of the layers is homogeneous and has value of 35-40 nm. Optical characteristics of the polymer thin films were studied using UV-vis spectroscopy; absorption of wide range of wavelengths from 350 to 700 nm was observed. The optical band gap energy ranges between 1.9 eV and 1.94 eV. Based on these analyzes we realized heterojunction organic solar cells with the structure: ITO/Au/PPNB/C60/BCP/Al, the cells had a photovoltaique effect after J-V measuring, however the efficiency of photo generation under AM1.5 illumination was weak (about 0.02%) and needs to be improved.

  2. Thermodynamic characterization of halide-π interactions in solution using "two-wall" aryl extended calix[4]pyrroles as model system.

    Science.gov (United States)

    Adriaenssens, Louis; Gil-Ramírez, Guzmán; Frontera, Antonio; Quiñonero, David; Escudero-Adán, Eduardo C; Ballester, Pablo

    2014-02-26

    Herein, we report our latest experimental investigations of halide-π interactions in solution. We base this research on the thermodynamic characterization of a series of 1:1 complexes formed between halides (Cl(-), Br(-), and I(-)) and several α,α-isomers of "two-wall" calix[4]pyrrole receptors bearing two six-membered aromatic rings in opposed meso positions. The installed aromatic systems feature a broad range of electron density as indicated by the calculated values for their electrostatic surface potentials at the center of the rings. We show that a correlation exists between the electronic nature of the aromatic walls and the thermodynamic stability of the X(-)⊂receptor complexes. We give evidence for the existence of both repulsive and attractive interactions between π systems and halide anions in solution (between 1 and -1 kcal/mol). We dissect the measured free energies of binding for chloride and bromide with the receptor series into their enthalpic and entropic thermodynamic quantities. In acetonitrile solution, the binding enthalpy values remain almost constant throughout the receptor series, and the differences in free energies are provoked exclusively by changes in the entropic term of the binding processes. Most likely, this unexpected behavior is owed to strong solvation effects that make up important components of the measured magnitudes for the enthalpies and entropies of binding. The use of chloroform, a much less polar solvent, limits the impact of solvation effects revealing the expected existence of a parallel trend between free energies and enthalpies of binding. This result indicates that halide-π interactions in organic solvents are mainly driven by enthalpy. However, the typical paradigm of enthalpy-entropy compensation is still not observed in this less polar solvent.

  3. Marked Consequences of Systematic Oligothiophene Catenation in Thieno[3,4-c]pyrrole-4,6-dione and Bithiopheneimide Photovoltaic Copolymers

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Nanjia; Guo, Xugang; Ponce Ortiz, Rocio; Harschneck, Tobias; Manley, Eric F.; Lou, Sylvia J.; Hartnett, Patrick E.; Yu, Xinge; Horwitz, Noah E.; Mayorga Burrezo, Paula; Aldrich, Thomas J.; Lopez Navarrete, Juan T.; Wasielewski, Michael R.; Chen, Lin X.; Chang, Robert P. H.; Facchetti, Antonio; Marks, Tobin J.

    2015-10-07

    As effective building blocks for high-mobility transistor polymers, oligothiophenes are receiving attention for polymer solar cells (PSCs) because the resulting polymers can effectively suppress charge recombination. Here we investigate two series of in-chain donor-acceptor copolymers, PTPDnT and PBTInT, based on thieno[3,4-c]pyrrole-4,6-dione (TPD) or bithiopheneimide (BTI) as electron acceptor units, respectively, and oligothiophenes (nTs) as donor counits, for high-performance PSCs. Intramolecular S···O interaction leads to more planar TPD polymer backbones, however backbone torsion yields greater open-circuit voltages for BTI polymers. Thiophene addition progressively raises polymer HOMOs but marginally affects their band gaps. FT-Raman spectra indicate that PTPDnT and PBTInT conjugation lengths scale with nT catenation up to n = 3 and then saturate for longer oligomer. Furthermore, the effects of oligothiophene alkylation position are explored, revealing that the alkylation pattern greatly affects film morphology and PSC performance. The 3T with “outward” alkylation in PTPD3T and PBTI3T affords optimal π-conjugation, close stacking, long-range order, and high hole mobilities (0.1 cm2/(V s)). These characteristics contribute to the exceptional ~80% fill factors for PTPD3T-based PSCs with PCE = 7.7%. The results demonstrate that 3T is the optimal donor unit among nTs (n = 1-4) for photovoltaic polymers. Grazing incidence wide-angle X-ray scattering, transmission electron microscopy, and time-resolved microwave conductivity measurements reveal that the terthiophene-based PTPD3T blend maintains high crystallinity with appreciable local mobility and long charge carrier lifetime. These results provide fundamental materials structure-device performance correlations and suggest guidelines for designing oligothiophene-based polymers with optimal thiophene catenation and appropriate alkylation pattern to maximize PSC performance.

  4. Thieno[3,4-c]Pyrrole-4,6-Dione-Based Polymer Acceptors for High Open-Circuit Voltage All-Polymer Solar Cells

    KAUST Repository

    Liu, Shengjian

    2017-04-20

    While polymer acceptors are promising fullerene alternatives in the fabrication of efficient bulk heterojunction (BHJ) solar cells, the range of efficient material systems relevant to the “all-polymer” BHJ concept remains narrow, and currently limits the perspectives to meet the 10% efficiency threshold in all-polymer solar cells. This report examines two polymer acceptor analogs composed of thieno[3,4-c]pyrrole-4,6-dione (TPD) and 3,4-difluorothiophene ([2F]T) motifs, and their BHJ solar cell performance pattern with a low-bandgap polymer donor commonly used with fullerenes (PBDT-TS1; taken as a model system). In this material set, the introduction of a third electron-deficient motif, namely 2,1,3-benzothiadiazole (BT), is shown to (i) significantly narrow the optical gap (Eopt) of the corresponding polymer (by ≈0.2 eV) and (ii) improve the electron mobility of the polymer by over two orders of magnitude in BHJ solar cells. In turn, the narrow-gap P2TPDBT[2F]T analog (Eopt = 1.7 eV) used as fullerene alternative yields high open-circuit voltages (VOC) of ≈1.0 V, notable short-circuit current values (JSC) of ≈11.0 mA cm−2, and power conversion efficiencies (PCEs) nearing 5% in all-polymer BHJ solar cells. P2TPDBT[2F]T paves the way to a new, promising class of polymer acceptor candidates.

  5. Adjacency Preserving Bijection Maps of Hermitian Matrices over any Division Ring with an Involution

    Institute of Scientific and Technical Information of China (English)

    Li Ping HUANG

    2007-01-01

    Let D be any division ring with an involution, H(D) be the space of all n × n hermitian matrices over D. Two hermitian matrices A and B are said to be adjacent if rank(A - B) =1. It is proved that if ψ is a bijective map from H(D)(n ≥ 2) to itself such that ψ preserves the adjacency,then ψ-1 also preserves the adjacency. Moreover, if H(D)≠F3(F2), then ψ preserves the arithmetic distance. Thus, an open problem posed by Wan Zhe-Xian is answered for geometry of symmetric and hermitian matrices.

  6. Integrable Couplings of the Coupled Burgers Hierarchy

    Institute of Scientific and Technical Information of China (English)

    XIATie-Cheng; CHENXiao-Hong; CHENDeng-Yuan; ZHANGYu-Feng

    2004-01-01

    In this letter, a new loop algebra G is constructed, from which a new isospectral problem is established. It follows that integrable couplings of the well-known coupled Burgers hierarchy are obtained.

  7. Coupling strength versus coupling impact in nonidentical bidirectionally coupled dynamics

    Science.gov (United States)

    Laiou, Petroula; Andrzejak, Ralph G.

    2017-01-01

    The understanding of interacting dynamics is important for the characterization of real-world networks. In general, real-world networks are heterogeneous in the sense that each node of the network is a dynamics with different properties. For coupled nonidentical dynamics symmetric interactions are not straightforwardly defined from the coupling strength values. Thus, a challenging issue is whether we can define a symmetric interaction in this asymmetric setting. To address this problem we introduce the notion of the coupling impact. The coupling impact considers not only the coupling strength but also the energy of the individual dynamics, which is conveyed via the coupling. To illustrate this concept, we follow a data-driven approach by analyzing signals from pairs of coupled model dynamics using two different connectivity measures. We find that the coupling impact, but not the coupling strength, correctly detects a symmetric interaction between pairs of coupled dynamics regardless of their degree of asymmetry. Therefore, this approach allows us to reveal the real impact that one dynamics has on the other and hence to define symmetric interactions in pairs of nonidentical dynamics.

  8. Coupling coefficients for coupled-cavity lasers

    Energy Technology Data Exchange (ETDEWEB)

    Lang, R.J.; Yariv, A.

    1987-03-01

    The authors derive simple, analytic formulas for the field coupling coefficients in a two-section coupled-cavity laser using a local field rate equation treatment. They show that there is a correction to the heuristic formulas based on power flow calculated by Marcuse; the correction is in agreement with numerical calculations from a coupled-mode approach.

  9. 3-substituted and 1, 3-disubstituted pyrroles synthesis from {alpha}, {beta} insaturated Nitriles. Formal total synthesis of Danaidona; Sintesis de pirroles 3-sustituidos y 1, 3-disustituidos a partir de Nitrilos {alpha}, {beta}- insaturados. Sintesis total formal de la Danaidona

    Energy Technology Data Exchange (ETDEWEB)

    Garcia, Hector; Flores, Blas; Leon, Fernando; Mendez, Jose Manuel [Universidad Nacional Autonoma de Mexico, Mexico, D.F. (Mexico)

    1996-02-01

    We describe a short method to obtain 3-substituted and 1, 3-disubstituted pyrroles from {alpha}, {beta}-insaturated nitriles. We obtained the corresponding substituted succinonitriles from 1, 4-addition of hydrogen cyanide to {alpha}, {beta}-insaturated nitriles. [Spanish] Se describe un metodo corto para obtener pirroles 3-sustituidos y 1, 3-disustituidos a partir de nitrilos {alpha}, {beta}-insaturados. Se obtuvieron los correspondientes succinonitrilos sustituidos a partir de la adicion 1, 4 de acido cianhidrico a nitrilos {alpha}, {beta}-insaturados.

  10. A Dual-Responsive Bola-Type Supra-amphiphile Constructed from a Water-Soluble Calix[4]pyrrole and a Tetraphenylethene-Containing Pyridine Bis-N-oxide.

    Science.gov (United States)

    Chi, Xiaodong; Zhang, Huacheng; Vargas-Zúñiga, Gabriela I; Peters, Gretchen M; Sessler, Jonathan L

    2016-05-11

    Complexation between a water-soluble calix[4]pyrrole and a ditopic pyridine N-oxide derivative in aqueous media produces a bola-type supra-amphiphile that self-assembles to produce higher order morphologies, including multilamellar vesicles and micelles depending on the pH. The present bola-type supra-amphiphile exhibits strong fluorescence due to structural changes and aggregation induced by host-guest complexation. The resulting structures may be used to recognize, encapsulate, and release non-fluorescent, water-soluble small molecules.

  11. Molecular topology applied to the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a non-ligand-binding-pocket antiandrogen.

    Science.gov (United States)

    Caboni, Laura; Gálvez-Llompart, Maria; Gálvez, Jorge; Blanco, Fernando; Rubio-Martinez, Jaime; Fayne, Darren; Lloyd, David G

    2014-10-27

    We report the discovery of 1-benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrole-5-one as a novel non-ligand binding pocket (non-LBP) antagonist of the androgen receptor (AR) through the application of molecular topology techniques. This compound, validated through time-resolved fluorescence resonance energy transfer and fluorescence polarization biological assays, provides the basis for lead optimization and structure-activity relationship analysis of a new series of non-LBP AR antagonists. Induced-fit docking and molecular dynamics studies have been performed to establish a consistent hypothesis for the interaction of the new active molecule on the AR surface.

  12. Ordering effects in benzo[1,2-b:4,5-b']difuran-thieno[3,4-c]pyrrole-4,6- dione polymers with >7% solar cell efficiency

    KAUST Repository

    Warnan, Julien

    2014-05-15

    Benzo[1,2-b:4,5-b\\']difuran-thieno[3,4-c]pyrrole-4,6-dione (PBDFTPD) polymers prepared by microwave-assisted synthesis can achieve power conversion efficiencies (PCEs) >7% in bulk-heterojunction solar cells with phenyl-C61/71-butyric acid methyl ester (PCBM). In "as-cast" PBDFTPD-based devices solution-processed without a small-molecule additive, high PCEs can be obtained in spite of the weak propensity of the polymers to self-assemble and form π-aggregates in thin films. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Property-based design and synthesis of new chloroquine hybrids via simple incorporation of 2-imino-thiazolidine-4-one or 1h-pyrrol-2, 5-dione fragments on the 4-amino-7-chloroquinoline side chain

    Energy Technology Data Exchange (ETDEWEB)

    Rojas, Fernando A.; Kouznetsov, Vladimir V., E-mail: kouznet@uis.edu.co [Laboratorio de Quimica Organica y Biomolecular, Escuela de Quimica, Universidad Industrial de Santander, Bucaramanga (Colombia)

    2011-09-15

    In the present work, the syntheses of new 4-amino-7-chloroquinoline N-derivatives were performed by selective modification of the side chain amino group of N-(7-chloroquinoline-4-yl) alkyldiamines, basis framework of chloroquine (CQ) drug through the incorporation of heterocyclic 2-imino-thiazolidine-4-one and {sup 1}H-pyrrol-2,5-dione systems. These potential activity modulators were selected thanks to their characteristic properties, and evaluated by virtual screening employing the OSIRIS and Molinspirations platforms. Designed and synthesized quinolinic derivatives could increase the antimalarial activity of CQ analogues without affecting the lipophilicity as described in literature, suggesting them as candidates for further biological assessments. (author)

  14. Correspondence Associated with the Agreement for Road Improvement Adjacent to Tewaukon National Widlife Refuge

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This document contains correspondence associated with the cooperative agreement for the construction of a road bridge and approaches adjacent to the Tewaukon...

  15. Correspondence Associated with the Agreement for Drainage on Lands Adjacent to Tewaukon National Widlife

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This document contains correspondence associated with the cooperative agreement for drainage on lands adjacent to the Tewaukon National Wildlife Refuge. This...

  16. TP53 mutations in clinically normal mucosa adjacent to oral carcinomas

    DEFF Research Database (Denmark)

    Thode, Christenze; Bilde, Anders; von Buchwald, Christian;

    2010-01-01

    products were separated by denatured gradient gel electrophoresis. Fragments with a deviant DGEE pattern were sequenced. RESULTS: TP53 mutations were found in six of 18 tumours. Fourteen specimens contained histologically normal mucosa adjacent to the tumour; 13 of these showed small clusters of p53...... positive cells. Seven specimens contained both histological normal and dysplastic epithelial tissues adjacent to the tumour. A TP53 mutation was found in only one specimen; this mutation appeared in the normal mucosa, the adjacent tumour, and the epithelial dysplasia. CONCLUSION: We found that upregulation...... of p53 was a frequent event in histological normal mucosa adjacent to OSCC; however, it was rarely associated with a mutation in the TP53 gene....

  17. Cooperative Agreement for Road Improvement Adjacent to Tewaukon National Wildlife Refuge

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This cooperative agreement concerns the construction of a road bridge and approaches adjacent to the Tewaukon National Wildlife Refuge. This agreement is between the...

  18. Prophylactic vertebroplasty can decrease the fracture risk of adjacent vertebrae: an in vitro cadaveric study

    NARCIS (Netherlands)

    Aquarius, R.; Homminga, J.; Hosman, A.J.F.; Verdonschot, N.J.; Tanck, E.J.

    2014-01-01

    Adjacent level vertebral fractures are common in patients with osteoporotic wedge fractures, but can theoretically be prevented with prophylactic vertebroplasty. Previous tests on prophylactic vertebroplasties have been performed under axial loading, while in vivo changes in spinal alignment likely

  19. Prophylactic vertebroplasty can decrease the fracture risk of adjacent vertebrae: An in vitro cadaveric study

    NARCIS (Netherlands)

    Aquarius, R.; Homminga, J.J.; Hosman, A.J.F.; Verdonschot, N.J.J.; Tanck, E.

    2014-01-01

    Adjacent level vertebral fractures are common in patients with osteoporotic wedge fractures, but can theoretically be prevented with prophylactic vertebroplasty. Previous tests on prophylactic vertebroplasties have been performed under axial loading, while in vivo changes in spinal alignment likely

  20. Rock samples and geochemical analyses of Afghanistan and adjacent areas (rockafg.shp)

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — This shapefile contains points that describe the location of rock samples (core samples and outcrop samples) collected in Afghanistan and adjacent areas, and the...

  1. Oil samples and geochemical analyses of Afghanistan and adjacent areas (oilafg.shp)

    Data.gov (United States)

    U.S. Geological Survey, Department of the Interior — This shapefile contains points that describe the location of oil samples collected in Afghanistan and adjacent areas, and the results of organic geochemical analysis.

  2. Study of deer movement on and adjacent to Fort Niobrara National Wildlife Refuge final report

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — We evaluated movements and home ranges of white-tailed deer (WT) and mule deer (MD) on and adjacent to Fort Niobrara National Wildlife Refuge (NWR) in north-central...

  3. Effects of unisegmental disc compression on adjacent segments: an in vivo animal model.

    Science.gov (United States)

    Unglaub, Frank; Guehring, Thorsten; Lorenz, Helga; Carstens, Claus; Kroeber, Markus W

    2005-12-01

    It is controversial whether fusion of discs in the spine leads to increased degeneration on the remaining discs or whether the degenerative changes are merely a part of the inevitable natural history process. To determine the effects of unisegmental compression and subsequent recovery on adjacent segments, we studied histology, radiology and intradiscal pressure using an in vivo rabbit model. Fifteen New Zealand rabbits were divided in to three groups of five. In the first group, the intervertebral disc L4-L5 of the lumbar spine was axially loaded for 28 days with an external loading device. In the second group, the intervertebral disc was compressed for 28 days and allowed to recover for an equal amount of time, with the loading device removed. Five animals underwent a sham operation, in which the external loading device was situated, but their discs remained unloaded for 28 days. The intradiscal pressure was determined in the loaded discs as well as in the cranial and caudal adjacent discs. Lateral radiographs were taken from each subjected intervertebral disc with adjacent vertebral bodies and the cranial and caudal adjacent segments. The compressed discs showed lower intradiscal pressure in comparison with the control group, which remained unloaded. In the cranial and caudal discs adjacent to the loaded discs the average intradiscal pressure was similar to the unloaded controls. The loaded discs demonstrated a significant decrease in disc space. No discs adjacent to the loaded discs changed in height. The lamellar architecture of the inner, middle, and outer annulus became more disorganized in the loaded discs. The nucleus pulposus showed increase of mucoid degeneration and increased cell death. Intervertebral discs from the control group and the adjacent discs to the compressed discs maintained their normal morphology. This study shows that mechanical loading of discs in the spine can cause rapid degeneration. Adjacent discs, however, did not change in terms

  4. Risk Factors for the Development of Adjacent Segment Disease Following Anterior Cervical Arthrodesis

    OpenAIRE

    Ezgi Akar; Mehmet Ufuk Akmil; Merih İş

    2015-01-01

    Aim: The aim of this study was to clinically and radiologically evaluate the efficacy of anterior cervical discectomy and fusion (ACDF) in the treatment of adjacent level degeneration. Methods: We retrospectively evaluated 89 patients (55 females, 34 males) who underwent ACDF. Adjacent segment degeneration findings were evaluated by investigating new osteophyte formation, growth of existing osteophytes, ossification of the anterior longitudinal ligament, presence of inter...

  5. Correlation between sagittal plane changes and adjacent segment degeneration following lumbar spine fusion

    OpenAIRE

    Kumar, Malhar; Baklanov, Andrei; Chopin, Daniel

    2001-01-01

    Adjacent segment degeneration following lumbar spine fusion remains a widely acknowledged problem, but there is insufficient knowledge regarding the factors that contribute to its occurrence. The aim of this study is to analyse the relationship between abnormal sagittal plane configuration of the lumbar spine and the development of adjacent segment degeneration. Eighty-three consecutive patients who underwent lumbar fusion for degenerative disc disease were reviewed retrospectively. Patients ...

  6. Minimally invasive treatment for esthetic enhancement of white spot lesion in adjacent tooth.

    Science.gov (United States)

    Lee, Ji-Hye; Kim, Dae-Gon; Park, Chan-Jin; Cho, Lee-Ra

    2013-08-01

    This article describes the treatment provided to a patient with the maxillary anterior teeth exhibiting severe secondary caries beneath the previous restoration and a white spot lesion on the adjacent incisor. Two implants were placed after extraction of hopeless teeth with the guided bone regeneration technique. A white spot lesion of the adjacent incisor was treated with minimally invasive treatment. This clinical report describes the multidisciplinary treatment for the white spot lesion and esthetic restoration of missing anterior teeth.

  7. Analysis of CD83 antigen expression in human breast fibroadenoma and adjacent tissue

    Directory of Open Access Journals (Sweden)

    Marcus Nascimento Borges

    Full Text Available CONTEXT AND OBJECTIVE: Dendritic cell maturation is considered essential for starting an immune response. The CD83 antigen is an important marker of dendritic cell maturation. The objectives here were to analyze CD83 antigen expression in human breast fibroadenoma and breast tissue adjacent to the lesion and to identify clinical factors that might influence this expression. DESIGN AND SETTING: This was a retrospective study at a public university hospital, in which 29 histopathological samples of breast fibroadenoma and adjacent breast tissue, from 28 women of reproductive age, were analyzed. METHODS: The immunohistochemistry method was used to analyze the cell expression of the antigen. The antigen expression in the cells was evaluated by means of random manual counting using an optical microscope. RESULTS: Positive expression of the CD83 antigen in the epithelial cells of the fibroadenoma (365.52; standard deviation ± 133.13 in relation to the adjacent breast tissue cells (189.59; standard deviation ± 140.75 was statistically larger (P < 0.001. Several clinical features were analyzed, but only parity was shown to influence CD83 antigen expression in the adjacent breast tissue, such that positive expression was more evident in nulliparous women (P = 0.042. CONCLUSIONS: The expression of the CD83 antigen in the fibroadenoma was positive and greater than in the adjacent breast tissue. Positive expression of the antigen in the adjacent breast tissue was influenced by parity, and was significantly more evident in nulliparous women.

  8. Risk Factors for the Development of Adjacent Segment Disease Following Anterior Cervical Arthrodesis

    Directory of Open Access Journals (Sweden)

    Ezgi Akar

    2015-06-01

    Full Text Available Aim: The aim of this study was to clinically and radiologically evaluate the efficacy of anterior cervical discectomy and fusion (ACDF in the treatment of adjacent level degeneration. Methods: We retrospectively evaluated 89 patients (55 females, 34 males who underwent ACDF. Adjacent segment degeneration findings were evaluated by investigating new osteophyte formation, growth of existing osteophytes, ossification of the anterior longitudinal ligament, presence of intervertebral disc space narrowing, sagittal alignment and range of motion (ROM using serial radiographs and magnetic resonance imaging. Results: The mean age of the 89 patients was 41.3 (24-76 years. The mean follow-up duration was 34.3 (12-64 months. Radiographic evidence of adjacent segment degeneration was observed in 12 patients (13.4%. Nine (75% patients had new complaints. Of the patients who had degenerative changes, 7 were (58% were male, 5 (42% were female; the mean age was 46 (30- 62 years. It was observed that the level of fusion and the number of fusion did not increase the adjacent segment degeneration. All of 12 patients were observed to have a non lordotic cervical spine and increased ROM. Conclusion: Development of degeneration at the level adjacent to region anterior cervical discectomy and fusion performed is higher compared to non-adjacent levels. The level of fusion and the number of fusion levels have no effect on the development of degeneration. (The Medical Bulletin of Haseki 2015; 53:120-3

  9. Effects of 5-Amyno-4-(1,3-benzothyazol-2-yn-1-(3-methoxyphenyl-1,2-dihydro-3H-pyrrol-3-one Intake on Digestive System in a Rat Model of Colon Cancer

    Directory of Open Access Journals (Sweden)

    Halyna M. Kuznietsova

    2015-01-01

    Full Text Available Introduction. Pyrrol derivate 5-amyno-4-(1,3-benzothyazol-2-yn-1-(3-methoxyphenyl-1,2-dihydro-3H-pyrrol-3-one (D1 has shown antiproliferative activities in vitro, so investigation of the impact of D1 intake on gut organs in rats that experienced colon cancer seems to be necessary. Materials and Methods. D1 at the dose of 2.3 mg/kg was administered per os daily for 27 (from the 1st day of experiment or 7 (from the 21st week of experiment weeks to rats that experienced 1,2-dimethylhydrazine (DMH-induced colon cancer for 20 weeks. 5-Fluorouracil (5FU was chosen as reference drug and was administered intraperitoneally weekly for 7 weeks (from the 21st week of experiment at the dose of 45 mg/kg. Results. Antitumor activity of D1 comparable with the 5FU one against DMH-induced colon cancer in rats was observed (decrease of tumor number and tumor total area up to 46%. D1 attenuated the inflammation of colon, gastric and jejunal mucosa, and the liver, caused by DMH, unlike 5FU, aggravating the latter. In addition, D1 partially normalized mucosa morphometric parameters suggesting its functional restore. Conclusions. D1 possesses, comparable with 5-fluorouracil antitumor efficacy, less damaging effects on the tissues beyond cancerous areas and contributes to partial morphological and functional gut organs recovery.

  10. Foundations of consistent couple stress theory

    CERN Document Server

    Hadjesfandiari, Ali R

    2015-01-01

    In this paper, we examine the recently developed skew-symmetric couple stress theory and demonstrate its inner consistency, natural simplicity and fundamental connection to classical mechanics. This hopefully will help the scientific community to overcome any ambiguity and skepticism about this theory, especially the validity of the skew-symmetric character of the couple-stress tensor. We demonstrate that in a consistent continuum mechanics, the response of infinitesimal elements of matter at each point decomposes naturally into a rigid body portion, plus the relative translation and rotation of these elements at adjacent points of the continuum. This relative translation and rotation captures the deformation in terms of stretches and curvatures, respectively. As a result, the continuous displacement field and its corresponding rotation field are the primary variables, which remarkably is in complete alignment with rigid body mechanics, thus providing a unifying basis. For further clarification, we also exami...

  11. The activity of the pyrrole insecticide chlorfenapyr in mosquito bioassay: towards a more rational testing and screening of non-neurotoxic insecticides for malaria vector control.

    Science.gov (United States)

    Oxborough, Richard M; N'Guessan, Raphael; Jones, Rebecca; Kitau, Jovin; Ngufor, Corine; Malone, David; Mosha, Franklin W; Rowland, Mark W

    2015-03-24

    The rapid selection of pyrethroid resistance throughout sub-Saharan Africa is a serious threat to malaria vector control. Chlorfenapyr is a pyrrole insecticide which shows no cross resistance to insecticide classes normally used for vector control and is effective on mosquito nets under experimental hut conditions. Unlike neurotoxic insecticides, chlorfenapyr owes its toxicity to disruption of metabolic pathways in mitochondria that enable cellular respiration. A series of experiments explored whether standard World Health Organization (WHO) guidelines for evaluation of long-lasting insecticidal nets, developed through testing of pyrethroid insecticides, are suitable for evaluation of non-neurotoxic insecticides. The efficacy of WHO recommended cone, cylinder and tunnel tests was compared for pyrethroids and chlorfenapyr. To establish bioassay exposure times predictive of insecticide-treated net (ITN) efficacy in experimental hut trials, standard three-minute bioassays of pyrethroid and chlorfenapyr ITNs were compared with longer exposures. Mosquito behaviour and response to chlorfenapyr ITN in bioassays conducted at night were compared to day and across a range of temperatures representative of highland and lowland transmission. Standard three-minute bioassay of chlorfenapyr produced extremely low levels of mortality compared to pyrethroids. Thirty-minute day-time bioassay produced mortality closer to hut efficacy of chlorfenapyr ITN but still fell short of the WHO threshold. Overnight tunnel test with chlorfenapyr produced 100% mortality and exceeded the WHO threshold of 80%. The endogenous circadian activity rhythm of anophelines results in inactivity by day and raised metabolism and flight activity by night. A model which explains improved toxicity of chlorfenapyr ITN when tested at night, and during the day at higher ambient temperature, is that activation of chlorfenapyr and disruption of respiratory pathways is enhanced when the insect is more metabolically

  12. Synthesis and phototoxicity of isomeric 7,9-diglutathione pyrrole adducts: Formation of reactive oxygen species and induction of lipid peroxidation

    Directory of Open Access Journals (Sweden)

    Liang Ma

    2015-09-01

    Full Text Available Pyrrolizidine alkaloids (PAs are hepatotoxic, genotoxic, and carcinogenic in experimental animals. Because of their widespread distribution in the world, PA-containing plants are probably the most common poisonous plants affecting livestock, wildlife, and humans. Upon metabolism, PAs generate reactive dehydro-PAs and other pyrrolic metabolites that lead to toxicity. Dehydro-PAs are known to react with glutathione (GSH to form 7-GSH-(+/−-6,7-dihydro-7-hydroxy-1-hydroxymethyl-5H-pyrrolizine (7-GS-DHP in vivo and in vitro and 7,9-diGS-DHP in vitro. To date, the phototoxicity of GS-DHP adducts has not been well studied. In this study, we synthesized 7-GS-DHP, a tentatively assigned 9-GS-DHP, and two enantiomeric 7,9-diGS-DHP adducts by reaction of dehydromonocrotaline with GSH. The two 7,9-diGS-DHPs were separated by high performance liquid chromatography (HPLC and their structures were characterized by 1H nuclear magnetic resonance (NMR and 1H–1H correlation spectroscopy (COSY NMR spectral analysis. Photoirradiation of 7-GS-DHP, 9-GS-DHP, and the two 7,9-diGS-DHPs as well as dehydromonocrotaline, dehydroheliotrine, and the 7-R enantiomer of DHP (DHR, by UVA light at 0 J/cm2, 14 J/cm2, and 35 J/cm2 in the presence of a lipid, methyl linoleate, all resulted in lipid peroxidation in a light dose-responsive manner. The levels of lipid peroxidation induced by the two isomeric 7,9-diGS-DHPs were significantly higher than that by 7-GS-DHP and 9-GS-DHP. When 7,9-diGS-DHP was irradiated in the presence of sodium azide (NaN3, the level of lipid peroxidation decreased; lipid peroxidation was enhanced when methanol was replaced by deuterated methanol. These results suggest that singlet oxygen is a product induced by the irradiation of 7,9-diGS-DHP. When irradiated in the presence of superoxide dismutase (SOD, the level of lipid peroxidation decreased, indicating that lipid peroxidation is also mediated by superoxide. These results indicate that lipid

  13. The relative influence of road characteristics and habitat on adjacent lizard populations in arid shrublands

    Science.gov (United States)

    Hubbard, Kaylan A.; Chalfoun, Anna D.; Gerow, Kenneth G.

    2016-01-01

    As road networks continue to expand globally, indirect impacts to adjacent wildlife populations remain largely unknown. Simultaneously, reptile populations are declining worldwide and anthropogenic habitat loss and fragmentation are frequently cited causes. We evaluated the relative influence of three different road characteristics (surface treatment, width, and traffic volume) and habitat features on adjacent populations of Northern Sagebrush Lizards (Sceloporus graciosus graciosus), Plateau Fence Lizards (S. tristichus), and Greater Short-Horned Lizards (Phrynosoma hernandesi) in mixed arid shrubland habitats in southwest Wyoming. Neither odds of lizard presence nor relative abundance was significantly related to any of the assessed road characteristics, although there was a trend for higher Sceloporus spp. abundance adjacent to paved roads. Sceloporus spp. relative abundance did not vary systematically with distance to the nearest road. Rather, both Sceloporus spp. and Greater Short-Horned Lizards were associated strongly with particular habitat characteristics adjacent to roads. Sceloporus spp. presence and relative abundance increased with rock cover, relative abundance was associated positively with shrub cover, and presence was associated negatively with grass cover. Greater Short-Horned Lizard presence increased with bare ground and decreased marginally with shrub cover. Our results suggest that habitat attributes are stronger correlates of lizard presence and relative abundance than individual characteristics of adjacent roads, at least in our system. Therefore, an effective conservation approach for these species may be to consider the landscape through which new roads and their associated development would occur, and the impact that placement could have on fragment size and key habitat elements.

  14. Identification of protein-RNA interaction sites using the information of spatial adjacent residues

    Directory of Open Access Journals (Sweden)

    Cheng Yong-Mei

    2011-10-01

    Full Text Available Abstract Background Protein-RNA interactions play an important role in numbers of fundamental cellular processes such as RNA splicing, transport and translation, protein synthesis and certain RNA-mediated enzymatic processes. The more knowledge of Protein-RNA recognition can not only help to understand the regulatory mechanism, the site-directed mutagenesis and regulation of RNA–protein complexes in biological systems, but also have a vitally effecting for rational drug design. Results Based on the information of spatial adjacent residues, novel feature extraction methods were proposed to predict protein-RNA interaction sites with SVM-KNN classifier. The total accuracies of spatial adjacent residue profile feature and spatial adjacent residues weighted accessibility solvent area feature are 78%, 67.07% respectively in 5-fold cross-validation test, which are 1.4%, 3.79% higher than that of sequence neighbour residue profile feature and sequence neighbour residue accessibility solvent area feature. Conclusions The results indicate that the performance of feature extraction method using the spatial adjacent information is superior to the sequence neighbour information approach. The performance of SVM-KNN classifier is little better than that of SVM. The feature extraction method of spatial adjacent information with SVM-KNN is very effective for identifying protein-RNA interaction sites and may at least play a complimentary role to the existing methods.

  15. Gas explosion in a room with a window and passage to an adjacent room

    Directory of Open Access Journals (Sweden)

    Polandov Yuri

    2016-01-01

    Full Text Available Some publications describe an effect, produced during a physical model experiment, when an adjacent gas-free room influences the gas explosion pressure in a room with a window. The explosion pressure in this case significantly exceeds (2.5 times the explosion pressure in a room without an adjacent room. This result has been confirmed by our studies. Based on other available information about the influence of the ignition point location on the explosion pressure in one room, it was suggested that this could be true for an explosion in two rooms. In our studies we used a test unit with two connected chambers, each having a volume of 1.125 m3. It turned out that this influence of the adjacent volume was not so unambiguous as it was described in those publications. It was found out that the maximum effect of explosion pressure amplification by the adjacent room is achieved, when the igniter is located in the chamber filled with a gas-air mixture in the area between the center of the chamber and the window (maximum amplification by more than 3 times. This effect is lower directly by the window (1.8 times and is practically absent in case of ignition within the area near the passage connecting the chamber with the adjacent room. This suggests that the effect discovered earlier is a special case of the general dependence of the gas explosion pressure in two chambers on the igniter location.

  16. Non-target adjacent stimuli classification improves performance of classical ERP-based brain computer interface

    Science.gov (United States)

    Ceballos, G. A.; Hernández, L. F.

    2015-04-01

    Objective. The classical ERP-based speller, or P300 Speller, is one of the most commonly used paradigms in the field of Brain Computer Interfaces (BCI). Several alterations to the visual stimuli presentation system have been developed to avoid unfavorable effects elicited by adjacent stimuli. However, there has been little, if any, regard to useful information contained in responses to adjacent stimuli about spatial location of target symbols. This paper aims to demonstrate that combining the classification of non-target adjacent stimuli with standard classification (target versus non-target) significantly improves classical ERP-based speller efficiency. Approach. Four SWLDA classifiers were trained and combined with the standard classifier: the lower row, upper row, right column and left column classifiers. This new feature extraction procedure and the classification method were carried out on three open databases: the UAM P300 database (Universidad Autonoma Metropolitana, Mexico), BCI competition II (dataset IIb) and BCI competition III (dataset II). Main results. The inclusion of the classification of non-target adjacent stimuli improves target classification in the classical row/column paradigm. A gain in mean single trial classification of 9.6% and an overall improvement of 25% in simulated spelling speed was achieved. Significance. We have provided further evidence that the ERPs produced by adjacent stimuli present discriminable features, which could provide additional information about the spatial location of intended symbols. This work promotes the searching of information on the peripheral stimulation responses to improve the performance of emerging visual ERP-based spellers.

  17. Cotunneling Drag Effect in Coulomb-Coupled Quantum Dots

    Science.gov (United States)

    Keller, A. J.; Lim, J. S.; Sánchez, David; López, Rosa; Amasha, S.; Katine, J. A.; Shtrikman, Hadas; Goldhaber-Gordon, D.

    2016-08-01

    In Coulomb drag, a current flowing in one conductor can induce a voltage across an adjacent conductor via the Coulomb interaction. The mechanisms yielding drag effects are not always understood, even though drag effects are sufficiently general to be seen in many low-dimensional systems. In this Letter, we observe Coulomb drag in a Coulomb-coupled double quantum dot and, through both experimental and theoretical arguments, identify cotunneling as essential to obtaining a correct qualitative understanding of the drag behavior.

  18. Benign Lesions in Mucosa Adjacent to Intestinal-Type Sinonasal Adenocarcinoma

    Directory of Open Access Journals (Sweden)

    Blanca Vivanco

    2011-01-01

    Full Text Available Occupational exposure to wood dust is a strong risk factor for the development of intestinal-type sinonasal adenocarcinoma (ITAC; however, knowledge on possible precursor lesions or biomarkers is limited. Fifty-one samples of tumor-adjacent mucosa and 19 control samples of mucosa from the unaffected fossa of ITAC patients were evaluated for histological changes and p53 protein expression. Mild dysplasia was observed in 14%, cuboidal metaplasia in 57%, intestinal metaplasia in 8%, squamous metaplasia in 24%, and cylindrocellular hyperplasia in 53% of cases. P53 immunopositivity was generally weak occurring most frequently in squamous metaplasia. Wood dust etiology did not appear of influence on the histological changes, but p53 showed a tendency for higher positivity. Dysplasia adjacent to tumor was indicative of subsequent development of recurrence. In conclusion, precursor lesions do occur in mucosa adjacent to ITAC. This is clinically important, because it may justify the screening of high-risk individuals such as woodworkers.

  19. Dosimetric study of field junction in adjacent beams using asymmetric collimators and MLC

    Institute of Scientific and Technical Information of China (English)

    Ahmed Zaki; Hosnya Abu-Zeid; Hada Ashry; Khaled EL Shahat

    2014-01-01

    Adjacent treatment fields are commonly employed in external beam radiation therapy, such as the mantle and inverted-Y fields for the treatment of Hodgkin’s disease. In some cases, the adjacent fields are orthogonal, such as the cra-niospinal fields used in the treatment of meduloblastoma. Another example is the irradiation of head and neck tumors when the lateral neck fields are placed adjacent to the anterior supraclavicular field. In each of these situations, there is a possibility of introducing very large dosage errors across the junction. Consequently, this region is at risk for tumor recurrence if it is underdosed or severe complications if it is overdosed. Four milimeter overlap and gap resulted in an unacceptable dose in homogeneity in the junction. As a result of this study, the magnitudes of hot and cold spots might be clinicaly acceptable for 3 mm gap between photon fields.

  20. Small vulvar squamous cell carcinomas and adjacent tissues. A morphologic study

    DEFF Research Database (Denmark)

    Poulsen, Hemming; Junge, Jette; Vyberg, Mogens;

    2003-01-01

    Vulvar squamous cell carcinomas are of different subtypes and degrees of differentiation, and may be associated with adjacent lichen sclerosus and/or varying degrees of dysplasia. The aim of this investigation was to study small carcinomas with a diameter of less than 2 cm in order to find...... a possible relation between subtypes of carcinomas and adjacent epithelial changes. Fourteen cases of small vulvar squamous cell carcinomas were totally embedded in paraffin. Serial sectioning made a detailed mapping of all different lesions possible, and a two- and three-dimensional imaging was obtained...... in each case. Seven patients with keratinizing squamous cell carcinomas (median age 65) had adjacent lichen sclerosus. All carcinomas were completely surrounded by areas of VIN1. VIN2 and VIN3 were not found. Seven patients without lichen sclerosus (median age 58) showed squamous cell carcinomas...

  1. EFSA CEF Panel (EFSA Panel on Food Contact Materials, Enzymes, Flavourings and Processing Aids), 2014. Scientific Opinion on Flavouring Group Evaluation 77, Revision 1 (FGE.77Rev1): Consideration of Pyridine, Pyrrole and Quinoline Derivatives evaluated by JECFA (63rd meeting)

    DEFF Research Database (Denmark)

    Beltoft, Vibe Meister; Binderup, Mona-Lise; Frandsen, Henrik Lauritz;

    evaluation is necessary, as laid down in Commission Regulation (EC) No 1565/2000. The present consideration concerns a group of 22 pyridine, pyrrole and quinoline derivatives evaluated by the JECFA (63rd meeting). The revision of this consideration is made since additional toxicity data have become available...

  2. Stock structure of Atlantic herring Clupea harengus in the Norwegian Sea and adjacent waters

    DEFF Research Database (Denmark)

    Pampoulie, Christophe; Slotte, Aril; Oskarsson, Guomundur J.;

    2015-01-01

    The genetic structure of Atlantic herring Clupea harengus L. was investigated in its north-easterly distribution in the Norwegian Sea and adjacent waters, using 23 neutral and one non-neutral (Cpa111) microsatellite loci. Fish from the suspected 2 main populations-the Norwegian spring-spawning he......The genetic structure of Atlantic herring Clupea harengus L. was investigated in its north-easterly distribution in the Norwegian Sea and adjacent waters, using 23 neutral and one non-neutral (Cpa111) microsatellite loci. Fish from the suspected 2 main populations-the Norwegian spring...

  3. Computation and analysis of the geomagnetic field model in China and its adjacent area for 2003

    Institute of Scientific and Technical Information of China (English)

    GU Zuo-wen; AN Zhen-chang; GAO Jin-tian; ZHAN Zhi-jia; YAO Tong-qi; HAN Wei; CHEN Bin

    2006-01-01

    Based on the geomagnetic data at 135 stations and 35 observatories in China in 2003, the Taylor polynomial model and the spherical cap harmonic model in China and its adjacent area for 2003 were established. In the model calculation, the truncation order of the model and the influences of the boundary restriction on the model calculation were carefully analyzed. The results show that the geomagnetic data used are precise and reliable, and the selection of the truncation order is reasonable. The Taylor polynomial model and the spherical cap harmonic model in China and its adjacent area established in this paper are consistent very well.

  4. Flow and transport within a coastal aquifer adjacent to a stratified water body

    Science.gov (United States)

    Oz, Imri; Yechieli, Yoseph; Eyal, Shalev; Gavrieli, Ittai; Gvirtzman, Haim

    2016-04-01

    The existence of a freshwater-saltwater interface and the circulation flow of saltwater beneath the interface is a well-known phenomenon found at coastal aquifers. This flow is a natural phenomenon that occurs due to density differences between fresh groundwater and the saltwater body. The goals of this research are to use analytical, numerical, and physical models in order to examine the configuration of the freshwater-saltwater interface and the density-driven flow patterns within a coastal aquifer adjacent to long-term stratified saltwater bodies (e.g. meromictic lake). Such hydrological systems are unique, as they consist of three different water types: the regional fresh groundwater, and low and high salinity brines forming the upper and lower water layers of the stratified water body, respectively. This research also aims to examine the influence of such stratification on hydrogeological processes within the coastal aquifer. The coastal aquifer adjacent to the Dead Sea, under its possible future meromictic conditions, serves as an ideal example to examine these processes. The results show that adjacent to a stratified saltwater body three interfaces between three different water bodies are formed, and that a complex flow system, controlled by the density differences, is created, where three circulation cells are developed. These results are significantly different from the classic circulation cell that is found adjacent to non-stratified water bodies (lakes or oceans). In order to obtain a more generalized insight into the groundwater behavior adjacent to a stratified water body, we used the numerical model to perform sensitivity analysis. The hydrological system was found be sensitive to three dimensionless parameters: dimensionless density (i.e. the relative density of the three water bodies'); dimensionless thickness (i.e. the ratio between the relative thickness of the upper layer and the whole thickness of the lake); and dimensionless flux. The results

  5. The adjacency matrix of one type of graph and the Fibonacci numbers

    CERN Document Server

    Yılmaz, Fatih; Bozkurt, Durmuş

    2012-01-01

    Recently there is huge interest in graph theory and intensive study on computing integer powers of matrices. In this paper, we investigate relationships between one type of graph and well-known Fibonacci sequence. In this content, we consider the adjacency matrix of one type of graph with 2k (k=1,2,...) vertices. It is also known that for any positive integer r, the (i,j)th entry of A^{r} (A is the adjacency matrix of the graph) is just the number of walks from vertex i to vertex j, that use exactly k edges.

  6. Effect of two nonfumigant nematicides on corn grown in two adjacent fields infested with different nematodes.

    Science.gov (United States)

    Dickson, D W; Hewlett, T E

    1987-10-01

    The organo-phosphate experimental nematicide, O-ethyl S,S-di-sec-butyl phosphorodithioate (FMC 67825), provided yield increases of corn comparable to carbofuran. Both the emulsifiable concentrate and granular formulations of FMC 67825 were equally effective. The evaluations, duplicated in two adjacent fields, clearly demonstrated the importance of the type of plant pathogenic nematodes infesting the sites. Where Belonolaimus longicaudatus occurred, yield increases ranged from 73% to 80%, whereas in the adjacent field (without B. longicaudatus) yields increases ranged from - 14% to 28%.

  7. Plasmonic Coupled Cavities on Moire Surfaces

    Science.gov (United States)

    Balci, Sinan; Kocabas, Askin; Karabiyik, Mustafa; Kocabas, Coskun; Aydinli, Atilla

    2010-03-01

    We investigate surface plasmon polariton (SPP) coupled cavity modes on Moire surfaces. An experimental study has been made of the propagation of SPPs on a thin silver surface that is textured with Moire surface pattern using interference lithography. The Moire surface contains periodic array of one dimensional cavities. The distance between the cavities can be controlled by changing the periodicities of Moire surface. When the SPP cavity separation is sufficiently small, we show splitting of strongly coupled plasmonic cavity modes through numerical simulations. Conversely, when the SPP cavity separation is sufficiently large, SPP cavity modes are found to be localized and do not show splitting of SPP cavity modes . This splitting of SPP cavity modes are well explained with a tight binding model that has been succesfully applied in photonic coupled cavities. Reflection measurements and numerical simulation of a large number of adjacent SPP cavities have shown a coupled resonator optical waveguide (CROW) type plasmonic waveguide band formation within the band gap region of unperturbed uniform grating.

  8. Coupled Oscillator Systems Having Partial PT Symmetry

    CERN Document Server

    Beygi, Alireza; Bender, Carl M

    2015-01-01

    This paper examines chains of $N$ coupled harmonic oscillators. In isolation, the $j$th oscillator ($1\\leq j\\leq N$) has the natural frequency $\\omega_j$ and is described by the Hamiltonian $\\frac{1}{2}p_j^2+\\frac{1}{2}\\omega_j^2x_j^2$. The oscillators are coupled adjacently with coupling constants that are purely imaginary; the coupling of the $j$th oscillator to the $(j+1)$st oscillator has the bilinear form $i\\gamma x_jx_{j+1}$ ($\\gamma$ real). The complex Hamiltonians for these systems exhibit {\\it partial} $\\mathcal{PT}$ symmetry; that is, they are invariant under $i\\to-i$ (time reversal), $x_j\\to-x_j$ ($j$ odd), and $x_j\\to x_j$ ($j$ even). [They are also invariant under $i\\to-i$, $x_j\\to x_j$ ($j$ odd), and $x_j\\to- x_j$ ($j$ even).] For all $N$ the quantum energy levels of these systems are calculated exactly and it is shown that the ground-state energy is real. When $\\omega_j=1$ for all $j$, the full spectrum consists of a real energy spectrum embedded in a complex one; the eigenfunctions correspondi...

  9. Cosmic acceleration from matter-curvature coupling

    Science.gov (United States)

    Zaregonbadi, Raziyeh; Farhoudi, Mehrdad

    2016-10-01

    We consider f( {R,T} ) modified theory of gravity in which, in general, the gravitational Lagrangian is given by an arbitrary function of the Ricci scalar and the trace of the energy-momentum tensor. We indicate that in this type of the theory, the coupling energy-momentum tensor is not conserved. However, we mainly focus on a particular model that matter is minimally coupled to the geometry in the metric formalism and wherein, its coupling energy-momentum tensor is also conserved. We obtain the corresponding Raychaudhuri dynamical equation that presents the evolution of the kinematic quantities. Then for the chosen model, we derive the behavior of the deceleration parameter, and show that the coupling term can lead to an acceleration phase after the matter dominated phase. On the other hand, the curvature of the universe corresponds with the deviation from parallelism in the geodesic motion. Thus, we also scrutinize the motion of the free test particles on their geodesics, and derive the geodesic deviation equation in this modified theory to study the accelerating universe within the spatially flat FLRW background. Actually, this equation gives the relative accelerations of adjacent particles as a measurable physical quantity, and provides an elegant tool to investigate the timelike and the null structures of spacetime geometries. Then, through the null deviation vector, we find the observer area-distance as a function of the redshift for the chosen model, and compare the results with the corresponding results obtained in the literature.

  10. 含五氟苯的噻吩并吡咯二酮-苯并二噻吩共轭聚合物的合成及其性能%Synthesis and Properties of Pentafluorobenzene-substituted Thieno[3,4-c] pyrrole-4,6-dione and Benzo[1,2-b ∶5,5-b′] dithiophene Conjugated Polymers

    Institute of Scientific and Technical Information of China (English)

    黄燕春; 周铭露; 王淑惠; 陈惠敏; 李萍萍; 王文

    2016-01-01

    2,5-Dibromo-5-perfluorophenylthieno[3,4-c]pyrrole-4,6-dione(2) was obtained by the re-action of acylation, condensation and NBS-bromination, using thiophene-3, 4-dicarboxylic acid and pentafluoroaniline as starting materials.2-Bromine-2,5-dithiophene-5-pentafluorphenyl thiophene[3,4-c]pyrrole-4,6-dione(4) was prepared by a two-step reaction from 2.Three pentafluorobenzene-substi-tuted thieno[3,4-c] pyrrole-4,6-dione and benzo[1,2-b ∶5,5-b′] dithiophene conjugated polymers (5a~5c ) were synthesized by Stille coupling condenstation, using dibenzothiophene ( BDT1 and BDT2 ) as donors and 2 or 4 as acceptors, respectively.The structures and properties were character-ized by 1 H NMR, 13 C NMR, UV-Vis, TGA and CV.The results showed that λmax of 5a, 5b and 5c were at 559 nm, 559 nm and 547 nm, respectively.T5 of 5a~5c were 307~325℃.The optical band gaps of 5a~5c were 1.70 eV, 1.73 eV, 1.68 eV(film) and 1.84 eV, 1.83 eV, 1.81 eV(toluene), re-spectively.The initial oxidation potentials and initial reduction potentials were 1.14 V, 1.18 V, 1.03 V and -0.67 V, -0.67 V, -0.70 V, respectively.The HOMO and LUMO energy levels of 5a~5c were -5.54 eV, -5.58 eV, -5.43 eV and -3.73 eV, -3.73 eV, -3.70 eV, respectively.%以3,4-噻吩二甲酸和五氟苯胺为起始原料,经酰化、缩合和NBS溴代反应制得2,5-二溴-5-五氟苯基噻吩[3,4-c]吡咯-4,6-二酮(2);2经两步反应制得2-溴-2,5-二噻吩-5-五氟苯基噻吩[3,4-c]吡咯-4,6-二酮(4);以苯并二噻吩衍生物( BDT1和BDT2)为给体单元,2或4为受体单元,分别经Stille偶联缩聚反应合成了3个含五氟苯的噻吩并吡咯二酮-苯并二噻吩共轭共聚物(5a~5c),其结构和性能经1H NMR,13C NMR, UV-Vis, TGA和循环伏安法表征。结果表明:5a,5b和5c的最大吸收峰分别位于559 nm,559 nm和547 nm,光学带隙分别为1.70 eV,1.73 eV,1.68 eV(薄膜)和1.84 eV,1.83 eV,1.81 e

  11. The amphibians and reptiles of Mindanao Island, southern Philippines, II: the herpetofauna of northeast Mindanao and adjacent islands

    Directory of Open Access Journals (Sweden)

    Marites B. Sanguila

    2016-10-01

    Full Text Available We summarize all available amphibian and reptile species distribution data from the northeast Mindanao faunal region, including small islands associated with this subcenter of endemic vertebrate biodiversity. Together with all publicly available historical information from biodiversity repositories, we present new data from several major herpetological surveys, including recently conducted inventories on four major mountains of northeast Mindanao, and adjacent islands of Camiguin Sur, Dinagat, and Siargao. We present species accounts for all taxa, comment on unresolved taxonomic problems, and provide revisions to outdated IUCN conservation status assessments in cases where our new data significantly alter earlier classification status summaries. Together, our comprehensive analysis of this fauna suggests that the greater Mindanao faunal region possesses distinct subcenters of amphibian and reptile species diversity, and that until this area is revisited and its fauna and actually studied, with on-the-ground field work including targeted surveys of species distributions coupled to the study their natural history, our understanding of the diversity and conservation status of southern Philippine herpetological fauna will remain incomplete. Nevertheless, the northeast Mindanao geographical area (Caraga Region appears to have the highest herpetological species diversity (at least 126 species of any comparably-sized Philippine faunal subregion.

  12. The amphibians and reptiles of Mindanao Island, southern Philippines, II: the herpetofauna of northeast Mindanao and adjacent islands

    Science.gov (United States)

    Sanguila, Marites B.; Cobb, Kerry A.; Siler, Cameron D.; Diesmos, Arvin C.; Alcala, Angel C.; Brown, Rafe M.

    2016-01-01

    Abstract We summarize all available amphibian and reptile species distribution data from the northeast Mindanao faunal region, including small islands associated with this subcenter of endemic vertebrate biodiversity. Together with all publicly available historical information from biodiversity repositories, we present new data from several major herpetological surveys, including recently conducted inventories on four major mountains of northeast Mindanao, and adjacent islands of Camiguin Sur, Dinagat, and Siargao. We present species accounts for all taxa, comment on unresolved taxonomic problems, and provide revisions to outdated IUCN conservation status assessments in cases where our new data significantly alter earlier classification status summaries. Together, our comprehensive analysis of this fauna suggests that the greater Mindanao faunal region possesses distinct subcenters of amphibian and reptile species diversity, and that until this area is revisited and its fauna and actually studied, with on-the-ground field work including targeted surveys of species distributions coupled to the study their natural history, our understanding of the diversity and conservation status of southern Philippine herpetological fauna will remain incomplete. Nevertheless, the northeast Mindanao geographical area (Caraga Region) appears to have the highest herpetological species diversity (at least 126 species) of any comparably-sized Philippine faunal subregion. PMID:27833422

  13. Coexisiting adenoma and granuloma involving the right inferior parathyroid gland with adjacent ectopic thymic tissue.

    Science.gov (United States)

    Gupta, Mayank; Kandasamy, Subramaniam

    2014-06-23

    Inflammatory lesions, particularly granulomas, involving adenoma of the parathyroid gland are rare. Ectopic thymic tissue is commonly associated with the thyroid and/or parathyroid gland due to their close embryonic relationship. We report a rare case of coexisting adenoma and granuloma of the parathyroid gland with adjacent ectopic thymic tissue. 2014 BMJ Publishing Group Ltd.

  14. 27 CFR 19.241 - Operations bond-distilled spirits plant and adjacent bonded wine cellar.

    Science.gov (United States)

    2010-04-01

    ... spirits plant and adjacent bonded wine cellar. 19.241 Section 19.241 Alcohol, Tobacco Products and... wine cellar. (a) General. A wine cellar under the provisions of 27 CFR part 24 shall be treated as... subpart G for the production of distilled spirits; and (2) Such wine cellar and distilled spirits plant...

  15. Immunohistochemical analysis of ras oncogene p21 product in human gastric carcinomas and their adjacent mucosas.

    Science.gov (United States)

    Carneiro, F; David, L; Sunkel, C; Lopes, C; Sobrinho-Simões, M

    1992-04-01

    In an attempt to clarify the relationship between ras oncogene expression and the clinico-pathological features of malignant and pre-malignant lesions of the stomach we undertook the immunohistochemical study of the expression of ras gene p21 product in a series of eighty gastric carcinomas and their respective adjacent mucosas. In two cases the mRNA of Ha-ras was also studied by in situ hybridization. The majority of gastric carcinomas as well as their adjacent non-neoplastic mucosas expressed ras gene product. There was a significant relationship between the expression of ras gene p21 product and the morphologic pattern of the tumours. An enhanced ras expression was found in several conditions regarded as precursor lesions of intestinal and/or diffuse types of gastric carcinoma (dysplasia, foveolar hyperplasia and even the neck zone of normal-appearing gastric glands, namely in the mucosa adjacent to diffuse carcinomas). Ras expression was actually more prominent in most of these conditions than in their respective adjacent carcinomas. No significant relationship was found between ras expression and invasiveness of the wall, nodal metastases and venous invasion.

  16. 75 FR 65278 - Pamlico Sound and Adjacent Waters, NC; Danger Zones for Marine Corps Operations

    Science.gov (United States)

    2010-10-22

    ... of Engineers, Department of the Army 33 CFR Part 334 Pamlico Sound and Adjacent Waters, NC; Danger... its regulations to establish one new danger zone in Pamlico Sound near Marine Corps Air Station Cherry Point, North Carolina. Establishment of this danger zone will enable the Marine Corps to control...

  17. 76 FR 30023 - Pamlico Sound and Adjacent Waters, NC; Danger Zones for Marine Corps Operations

    Science.gov (United States)

    2011-05-24

    ... of Engineers, Department of the Army 33 CFR Part 334 Pamlico Sound and Adjacent Waters, NC; Danger.... SUMMARY: The U.S. Army Corps of Engineers is amending its regulations to establish a new danger zone. This danger zone will enable the Marine Corps to control access and movement of persons, vessels and...

  18. 33 CFR 334.70 - Buzzards Bay, and adjacent waters, Mass.; danger zones for naval operations.

    Science.gov (United States)

    2010-07-01

    ..., Mass.; danger zones for naval operations. 334.70 Section 334.70 Navigation and Navigable Waters CORPS OF ENGINEERS, DEPARTMENT OF THE ARMY, DEPARTMENT OF DEFENSE DANGER ZONE AND RESTRICTED AREA REGULATIONS § 334.70 Buzzards Bay, and adjacent waters, Mass.; danger zones for naval operations. (a)...

  19. Testing EGM2008 on Leveling Data from Scandinavia, adjacent Baltic areas, and Greenland

    DEFF Research Database (Denmark)

    Strykowski, Gabriel; Forsberg, René

    2009-01-01

    We tested EGM2008 on GPS/leveling data from Scandinavia and adjacent areas. EGM2008 performs at the same level as the best regional geoid model, NKG2004. However, the direct evaluation of EGM2008 is difficult in Greenland because no leveling data are available. Nevertheless, we show on 78 GPS-MSS...

  20. Norway and adjacent sedimentary basins during Cenozoic times - sediment fluxes, accumulation rates and mass balance

    DEFF Research Database (Denmark)

    Gołędowski, Bartosz; Nielsen, S.B.; Clausen, O.R.

    2011-01-01

    use offshore data from adjacent sedimentary basins (the North Sea and the Norwegian shelf) to calculate the amount of erosion. We have used a broad dataset of seismic 2D lines to map depositional units and a well dataset for the stratigraphic control and the velocity distribution in the sediments. We...

  1. Studies on the Physical Properties of Alkanes Using Edge-adjacency Information Topological Index

    Institute of Scientific and Technical Information of China (English)

    Cai Hua NI; Xian Yu ZENG; He HUANG

    2005-01-01

    Edge-adjacency index and information topological index for 82 molecules of alkanes have been constructed and calculated. The topological indices were used to correlate with seven physical properties of the alkanes. Some empirical equations were obtained through regression.The regression and calculation results show a good agreement of the topological indices and the properties.

  2. Load Rate of Facet Joints at the Adjacent Segment Increased After Fusion

    Directory of Open Access Journals (Sweden)

    Hui Li

    2015-01-01

    Full Text Available Background: The cause of the adjacent segment degeneration (ASD after fusion remains unknown. It is reported that adjacent facet joint stresses increase after anterior cervical discectomy and fusion. This increase of stress rate may lead to tissue injury. Thus far, the load rate of the adjacent segment facet joint after fusion remains unclear. Methods: Six C2-C7 cadaveric spine specimens were loaded under four motion modes: Flexion, extension, rotation, and lateral bending, with a pure moment using a 6° robot arm combined with an optical motion analysis system. The Tecscan pressure test system was used for testing facet joint pressure. Results: The contact mode of the facet joints and distributions of the force center during different motions were recorded. The adjacent segment facet joint forces increased faster after fusion, compared with intact conditions. While the magnitude of pressures increased, there was no difference in distribution modes before and after fusion. No pressures were detected during flexion. The average growth velocity during extension was the fastest and was significantly faster than lateral bending. Conclusions: One of the reasons for cartilage injury was the increasing stress rate of loading. This implies that ASD after fusion may be related to habitual movement before and after fusion. More and faster extension is disadvantageous for the facet joints and should be reduced as much as possible.

  3. Hybrid Male Sterility in Rice Controlled by Interaction between Divergent Alleles of Two Adjacent Genes

    National Research Council Canada - National Science Library

    Yunming Long; Lifeng Zhao; Baixiao Niu; Jing Su; Hao Wu; Yuanling Chen; Qunyu Zhang; Jingxin Guo; Chuxiong Zhuang; Mantong Mei; Jixing Xia; Lan Wang; Haibin Wu; Yao-Guang Liu

    2008-01-01

    .... Here we show that a locus for indica-japonica hybrid male sterility, Sa, comprises two adjacent genes, SaM and SaF, encoding a small ubiquitin-like modifier E3 ligase-like protein and an F-box protein, respectively...

  4. How to project onto the monotone nonnegative cone using Pool Adjacent Violators type algorithms

    CERN Document Server

    Németh, A B

    2012-01-01

    The metric projection onto an order nonnegative cone from the metric projection onto the corresponding order cone is derived. Particularly, we can use Pool Adjacent Violators-type algorithms developed for projecting onto the monotone cone for projecting onto the monotone nonnegative cone too.

  5. The lithosphere of Ellesmere Island and adjacent northwestern Greenland (CALE “A” transect onshore)

    DEFF Research Database (Denmark)

    Stephenson, Randell Alexander; Schiffer, Christian; Oakey, Gordon

    acquired between 2010 and 2012 by a passive seismological array on Ellesmere Island called “ELLITE”. In northern Baffin Bay and on parts of the polar margin of Ellesmere Island (and adjacent northwestern Greenland), published crustal scale seismic refraction velocity models also provide some constraint...

  6. Irreversible Electroporation Adjacent to the Rectum: Evaluation of Pathological Effects in a Pig Model

    Energy Technology Data Exchange (ETDEWEB)

    Schoellnast, Helmut [Memorial Sloan-Kettering Cancer Center, Department of Radiology (United States); Monette, Sebastien [Memorial Sloan-Kettering Cancer Center, Weill Cornell Medical College, Rockefeller University, Laboratory of Comparative Pathology (United States); Ezell, Paula C. [Memorial Sloan-Kettering Cancer Center, Weill Cornell Medical College, Rockefeller University, Research Animal Resource Center (United States); Single, Gordon [AngioDynamics Inc. (United States); Maybody, Majid [Memorial Sloan-Kettering Cancer Center, Department of Radiology (United States); Weiser, Martin R.; Fong Yuman [Memorial Sloan-Kettering Cancer Center, Department of Surgery (United States); Solomon, Stephen B., E-mail: solomons@mskcc.org [Memorial Sloan-Kettering Cancer Center, Department of Radiology (United States)

    2013-02-15

    To evaluate the effects of irreversible electroporation (IRE) on the rectum wall after IRE applied adjacent to the rectum. CT-guided IRE adjacent to the rectum wall was performed in 11 pigs; a total of 44 lesions were created. In five pigs, ablations were performed without a water-filled endorectal coil (group A); in six pigs, ablation was performed with the coil to avoid displacement of the rectum wall (group B). The pigs were killed after 7-15 days and the rectums were harvested for pathological evaluation. There was no evidence of perforation on gross postmortem examination. Perirectal muscle lesions were observed in 18 of 20 ablations in group A and in 21 of 24 ablations in group B. Inflammation and fibrosis of the muscularis propria was observed in ten of 18 lesions in group A and in ten of 21 lesions in group B. In group A, findings were limited to the external layer of the muscularis propria except for one lesion; in group B, findings were transmural in all cases. Transmural necrosis with marked suppurative mucosal inflammation was observed in seven of 21 lesions in group B and in no lesion in group A. IRE-ablation adjacent to the rectum may be uneventful if the rectum wall is mobile and able to contract. IRE-ablation of the rectum may be harmful if the rectum wall is fixed adjacent to the IRE-probe.

  7. Samplelist of the Cicar (Cooperative Investigations in the Caribbean and Adjacent Regions) cruises 1970 – 1972

    NARCIS (Netherlands)

    Spoel, van der S.; Koperdraat, M.J.

    1974-01-01

    The Royal Dutch Navy participated in the cruises of the Cooperative Investigations in the Caribbean and Adjacent Regions (Cicar) from 1970 up to 1973 with H.Nl.M.S. “Luymes” and made 39 cruises. For general information on these cruises and preliminary results one is referred to the titles in the lis

  8. Analysis hydrogeochemical cituation in the territories adjacent to the storage ponds "Svidovok"

    Directory of Open Access Journals (Sweden)

    Scherstyuk N.P.

    2014-12-01

    Full Text Available Thehydrogeochemicalcomposition of surface and groundwater in the area adjacent to the pond-storage “Svidovok” (West Donbas was analyzed. The chemical types of surface and groundwater by the formula Kurlova were determined. The equilibriums with aluminosilicates and silicateswereconsidered.

  9. Lateral gas transport in soil adjacent to an old landfill: factors governing emissions and methane oxidation

    DEFF Research Database (Denmark)

    Christophersen, Mette; Kjeldsen, Peter; Holst, Helle

    2001-01-01

    Field investigations of lateral gas transport and subsequent emissions in soil adjacent to an old landfill in Denmark have been conducted during a one-year period. A significant seasonal variation in the emissions with high carbon dioxide and low methane fluxes in the summer (May to October...

  10. Regional Spectral Model simulations of the summertime regional climate over Taiwan and adjacent areas

    Science.gov (United States)

    Ching-Teng Lee; Ming-Chin Wu; Shyh-Chin Chen

    2005-01-01

    The National Centers for Environmental Prediction (NCEP) regional spectral model (RSM) version 97 was used to investigate the regional summertime climate over Taiwan and adjacent areas for June-July-August of 1990 through 2000. The simulated sea-level-pressure and wind fields of RSM1 with 50-km grid space are similar to the reanalysis, but the strength of the...

  11. On Mathematical Optimization for the Visualization of Frequencies and Adjacencies as Rectangular Maps

    DEFF Research Database (Denmark)

    Carrizosa, Emilio; Guerrero, Vanesa; Morales, Dolores Romero

    2017-01-01

    In this paper we address the problem of visualizing a frequency distribution and an adjacency relation attached to a set of individuals. We represent this information using a rectangular map, i.e., a subdivision of a rectangle into rectangular portions so that each portion is associated with one ...

  12. Influence of Inlet / Shoal Complex on Adjacent Shorelines via Inlet Sink Method

    Science.gov (United States)

    2012-07-01

    placing dredged material onto adjacent beaches in moderate quantities (~200-500K cu yd) since the 1970 ’s (Dredging Information System (DIS...southward to Matanzas Inlet. Analysis of the ebb shoal volume change between surveys was made within a GIS framework using an area mask (Fig. 6

  13. Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin.

    Science.gov (United States)

    Zhang, Huaiyu; Wu, Wei; Ahmed, Basil M; Mezei, Gellert; Mo, Yirong

    2016-05-23

    The adjacent lone pair (ALP) effect is an experimental phenomenon in certain nitrogenous heterocyclic systems exhibiting the preference of the products with lone pairs separated over other isomers with lone pairs adjacent. A theoretical elucidation of the ALP effect requires the decomposition of intramolecular energy terms and the isolation of lone pair-lone pair interactions. Here we used the block-localized wavefunction (BLW) method within the ab initio valence bond (VB) theory to derive the strictly localized orbitals which are used to accommodate one-atom centered lone pairs and two-atom centered σ or π bonds. As such, interactions among electron pairs can be directly derived. Two-electron integrals between adjacent lone pairs do not support the view that the lone pair-lone pair repulsion is responsible for the ALP effect. Instead, the disabling of π conjugation greatly diminishes the ALP effect, indicating that the reduction of π conjugation in deprotonated forms with two σ lone pairs adjacent is one of the major causes for the ALP effect. Further electrostatic potential analysis and intramolecular energy decomposition confirm that the other key factor is the favorable electrostatic attraction within the isomers with lone pairs separated.

  14. Mass counts: ERP correlates of non-adjacent dependency learning under different exposure conditions.

    Science.gov (United States)

    Citron, Francesca M M; Oberecker, Regine; Friederici, Angela D; Mueller, Jutta L

    2011-01-10

    Miniature language learning can serve to model real language learning as high proficiency can be reached after very little exposure. In a previous study by Mueller et al. [18] German participants acquired non-adjacent syntactic dependencies by mere exposure to correct Italian sentences, but their ERP pattern differed from the one shown by native speakers. The present study follows up on that experiment using a similar design and material and is focused on two important issues: the influence of acoustic cues in the material and the impact of the learning procedure. With respect to the latter we compared alternating learning and test phases to a continuous learning and test phase. In addition, a splicing procedure eliminated prosodic cues in order to ensure that non-adjacent dependencies were learned instead of adjacent ones. Results for the continuous phase design showed a native-like biphasic ERP pattern, an N400 followed by a left-focused positivity. In the alternating design behavioural accuracy was lower and only an N400 was found. The results suggest an advantage of continuous learning phases for adult learners, possibly due to the absence of ungrammatical items present in the test phases in the alternating learning procedure. Furthermore, the replication of the earlier study with prosodically controlled material adds evidence to the general finding that syntactic non-adjacent dependencies can be learned from mere exposure to correct examples.

  15. 77 FR 13978 - Railroad Workplace Safety; Adjacent-Track On-Track Safety for Roadway Workers

    Science.gov (United States)

    2012-03-08

    ... Federal Railroad Administration 49 CFR Part 214 RIN 2130-AB96 Railroad Workplace Safety; Adjacent-Track On... rulemaking (RIN 2130-AB96). Note that all comments received will be posted without change to http://www... published a final rule amending its regulations on railroad workplace safety to further reduce the risk of...

  16. The Interspinous Spacer: A New Posterior Dynamic Stabilization Concept for Prevention of Adjacent Segment Disease

    Directory of Open Access Journals (Sweden)

    Antoine Nachanakian

    2013-01-01

    Full Text Available Introduction. Posterior Dynamic stabilization using the interspinous spacer device is a known to be used as an alternative to rigid fusion in neurogenic claudication patients in the absence of macro instability. Actually, it plays an important in the management of adjacent segment disease in previously fused lumbar spine. Materials and Method. We report our experience with posterior dynamic stabilization using an interspinous spacer. 134 cases performed in our institution between September 2008 and August 2012 with different lumbar spine pathologies. The ages of our patients were between 40 and 72 years, with a mean age of 57 years. After almost 4 years of follow up in our patient and comparing their outcome to our previous serious we found that in some case the interspinous distracter has an important role not only in the treatment of adjacent segment disease but also in its prevention. Results and Discussion. Clinical improvement was noted in ISD-treated patients, with high satisfaction rate. At first, radicular pain improves with more than 3/10 reduction of the mean score on visual analog scale (VAS. In addition, disability score as well as disc height and lordotic angle showed major improvement at 3 to 6 months post operatively. And, no adjacent segment disease was reported in the patient operated with interspinous spacer. Conclusion. The interspinous spacer is safe and efficient modality to be used not only as a treatment of adjacent segment disease but also as a preventive measure in patients necessitating rigid fusion.

  17. Consistent adjacency-spectral partitioning for the stochastic block model when the model parameters are unknown

    CERN Document Server

    Fishkind, Donniell E; Tang, Minh; Vogelstein, Joshua T; Priebe, Carey E

    2012-01-01

    A stochastic block model consists of a random partition of n vertices into blocks 1,2,...,K for which, conditioned on the partition, every pair of vertices has probability of adjacency entirely determined by the block membership of the two vertices. (The model parameters are K, the distribution of the random partition, and a communication probability matrix M in [0,1]^(K x K) listing the adjacency probabilities associated with all pairs of blocks.) Suppose a realization of the n x n vertex adjacency matrix is observed, but the underlying partition of the vertices into blocks is not observed; the main inferential task is to correctly partition the vertices into the blocks with only a negligible number of vertices misassigned. For this inferential task, Rohe et al. (2011) prove the consistency of spectral partitioning applied to the normalized Laplacian, and Sussman et al. (2011) extend this to prove consistency of spectral partitioning directly on the adjacency matrix; both procedures assume that K and rankM a...

  18. Load Rate of Facet Joints at the Adjacent Segment Increased After Fusion

    Institute of Scientific and Technical Information of China (English)

    Hui Li; Bao-Qing Pei; Jin-Cai Yang; Yong Hai; De-Yu Li; Shu-Qin Wu

    2015-01-01

    Background:The cause of the adjacent segment degeneration (ASD) after fusion remains unknown.It is reported that adjacent facet joint stresses increase after anterior cervical discectomy and fusion.This increase of stress rate may lead to tissue injury.Thus far,the load rate of the adjacent segment facet joint after fusion remains unclear.Methods:Six C2-C7 cadaveric spine specimens were loaded under four motion modes:Flexion,extension,rotation,and lateral bending,with a pure moment using a 6° robot arm combined with an optical motion analysis system.The Tecscan pressure test system was used for testing facet joint pressure.Results:The contact mode of the facet joints and distributions of the force center during different motions were recorded.The adjacent segment facet joint forces increased faster after fusion,compared with intact conditions.While the magnitude of pressures increased,there was no difference in distribution modes before and after fusion.No pressures were detected during flexion.The average growth velocity during extension was the fastest and was significantly faster than lateral bending.Conclusions:One of the reasons for cartilage injury was the increasing stress rate of loading.This implies that ASD after fusion may be related to habitual movement before and after fusion.More and faster extension is disadvantageous for the facet joints and should be reduced as much as possible.

  19. Non-Adjacent Dependency Learning in Infants at Familial Risk of Dyslexia

    Science.gov (United States)

    Kerkhoff, Annemarie; de Bree, Elise; de Klerk, Maartje; Wijnen, Frank

    2013-01-01

    This study tests the hypothesis that developmental dyslexia is (partly) caused by a deficit in implicit sequential learning, by investigating whether infants at familial risk of dyslexia can track non-adjacent dependencies in an artificial language. An implicit learning deficit would hinder detection of such dependencies, which mark grammatical…

  20. 30 CFR 816.57 - Hydrologic balance: Activities in or adjacent to perennial or intermittent streams.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 3 2010-07-01 2010-07-01 false Hydrologic balance: Activities in or adjacent to perennial or intermittent streams. 816.57 Section 816.57 Mineral Resources OFFICE OF SURFACE... PERMANENT PROGRAM PERFORMANCE STANDARDS-SURFACE MINING ACTIVITIES § 816.57 Hydrologic balance: Activities...

  1. The costs of living with elephants in the areas adjacent to Marsabit National Park and Reserve

    NARCIS (Netherlands)

    Ngene, S.M.; Omondi, P.

    2008-01-01

    Crop raiding by elephants is a serious management problem around protected areas in Kenya. This is because of changes in the land use systems in these areas, with crop farming occurring in areas where it did not previously. Crop raiding by elephants was monitored in the area adjacent to Marsabit Nat

  2. Preliminary assessment of illegal hunting by communities adjacent to the northern Gonarezhou National Park, Zimbabwe

    NARCIS (Netherlands)

    Gandiwa, E.

    2011-01-01

    Illegal hunting of wildlife is a major issue in today’s society, particularly in tropical ecosystems. In this study, a total of 114 local residents from eight villages located in four wards adjacent to the northern Gonarezhou National Park, south-eastern Zimbabwe were interviewed in 2009, using

  3. Edge effects of stink bugs in corn, cotton, peanut and soybean fields adjacent to woodland.

    Science.gov (United States)

    Producers face significant crop losses from stink bug species in the southeastern USA, but the high mobility and polyphagy of the bugs make predictions of their presence in crops difficult. While there is some evidence that they colonize crops from adjacent crops, there are no studies of their colo...

  4. New species of Amanita from the eastern Himalaya and adjacent regions.

    Science.gov (United States)

    Yang, Zhu L; Weiß, M; Oberwinkler, F

    2004-01-01

    Four new species of Amanita, Amanita-ceae (Agaricales) are described from the eastern Himalaya and adjacent regions of southwestern China. Amanita altipes and A. parvipantherina are members of section Amanita, while A. orientifulva and A. liquii are representatives of section Vaginatae. They are compared with similar species and illustrated with line drawings.

  5. Deformations and damage to buildings adjacent to deep excavations in soft soils

    NARCIS (Netherlands)

    Korff, M.

    2009-01-01

    The objective of this study is to gain insight into mechanisms of soil-structure interaction for buildings adjacent to deep excavations and to find a reliable method to design and monitor deep excavations in urban areas with soft soil conditions. The research focuses on typical Dutch conditions. The

  6. Description of major vegetation categories in and adjacent to the Fynbos biome

    CSIR Research Space (South Africa)

    Moll, EJ

    1984-03-01

    Full Text Available A scheme of major categories of the vegetation in and adjacent to the fynbos biome is given as a second approximation after Acocks1 Veld Types (1953). A four tier hierarchy is presented with nineteen categories of vegetation. The major subdivisions...

  7. Deformations and damage to buildings adjacent to deep excavations in soft soils

    NARCIS (Netherlands)

    Korff, M.

    2009-01-01

    The objective of this study is to gain insight into mechanisms of soil-structure interaction for buildings adjacent to deep excavations and to find a reliable method to design and monitor deep excavations in urban areas with soft soil conditions. The research focuses on typical Dutch conditions. The

  8. Predominant expression of Th1-type cytokines in primary hepatic cancer and adjacent liver tissues

    Institute of Scientific and Technical Information of China (English)

    Fa-Bo Qiu; Li-Qun Wu; Yun Lu; Shun Zhang; Bing-Yuan Zhang

    2007-01-01

    BACKGROUND: Research has revealed a shift towards Th2 in many types of malignant tumor, but the state of Th1/Th2 is not clear in patients with primary hepatic cancer (PHC). This study was designed to determine the expression of Th1-versus Th2-type cytokines in primary hepatic cancer and the adjacent liver tissue in order to provide evidence for treatment of the Th1/Th2 shift. METHODS:Samples were collected from 11 patients with PHC. The gene expression of Th1/Th2 cytokines was detected by reverse transcriptase polymerase chain reaction (RT-PCR) using IFN-γ and IL-2 as Th1-type cytokine genes, and IL-4 and IL-10 as Th2-type cytokine genes. RESULTS: Th1-type cytokines were expressed in 7/11 PHCs and 9/11 adjacent liver tissues, while Th0 type cytokines occurred in 4/11 PHCs and 2/11 adjacent liver tissues. CONCLUSION: Th1-type cytokines are expressed predominantly in primary hepatic cancer and the adjacent liver tissue.

  9. Post-frontier forest change adjacent to Braulio Carrillo National Park, Costa Rica

    Science.gov (United States)

    John Schelhas; G. Arturo Sanchez-Azofeifa

    2006-01-01

    Effective biodiversity conservation in national parks depends to a large extent on adjacent forest cover. While deforestation and forest fragmentation as a result of colonization and agriculture have been widespread in neotropical countries over the past few decades, in some places agricultural intensification, wage labor, and rural to urban migration are becoming the...

  10. 33 CFR 334.880 - San Diego Harbor, Calif.; naval restricted area adjacent to Point Loma.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 3 2010-07-01 2010-07-01 false San Diego Harbor, Calif.; naval....880 San Diego Harbor, Calif.; naval restricted area adjacent to Point Loma. (a) The area. That portion of San Diego Bay southerly of Ballast Point, exclusive of the southwesterly portion of the restricted...

  11. Remodeling in myocardium adjacent to an infarction in the pig left ventricle.

    Science.gov (United States)

    Zimmerman, Scott D; Criscione, John; Covell, James W

    2004-12-01

    Changes in the structure of the "normal" ventricular wall adjacent to an infarcted area involve all components of the myocardium (myocytes, fibroblasts and the extracellular matrix, and the coronary vasculature) and their three-dimensional structural relationship. Assessing changes in these components requires tracking material markers in the remodeling tissue over long periods of time with a three-dimensional approach as well as a detailed histological evaluation of the remodeled structure. The purpose of the present study was to examine the hypotheses that changes in the tissue adjacent to an infarct are related to myocyte elongation, myofiber rearrangement, and changes in the laminar architecture of the adjacent tissue. Three weeks after myocardial infarction, noninfarcted tissue adjacent to the infarct remodeled by expansion along the direction of the fibers and in the cross fiber direction. These changes are consistent with myocyte elongation and myofiber rearrangement (slippage), as well as a change in cell shape to a more elliptical cross section with the major axis in the epicardial tangent plane, and indicate that reorientation of fibers either via "cell slippage" or changes in orientation of the laminar structure of the ventricular wall are quantitatively important aspects of the remodeling of the normally perfused myocardium.

  12. NON-NAVIGABLE STREAMS AND ADJACENT WETLANDS: ADDRESSING SCIENCE NEEDS FOLLOWING THE SUPREME COURT'S RAPANOS DECISION

    Science.gov (United States)

    In June of 2006, the US Supreme Court ruled in two cases concerning jurisdiction under the Clean Water Act (CWA). The decisions suggest that hydrological permanence of non-navigable streams and adjacent wetlands (NNSAWs) and their effects on the chemical, physical, and biological...

  13. Tourist preferences for ecotourism in rural communities adjacent to Kruger National Park: A choice experiment approach

    NARCIS (Netherlands)

    Chaminuka, P.; Groeneveld, R.A.; Selomane, A.O.; Ierland, van E.C.

    2012-01-01

    This paper analyses the potential for development of ecotourism in rural communities adjacent to Kruger National Park (KNP) in South Africa. We determine preferences of tourists, according to origin and income levels, for ecotourism and their marginal willingness to pay (MWTP) for three ecotourism a

  14. Unusual intermolecular "through-space" j couplings in p-se heterocycles.

    Science.gov (United States)

    Sanz Camacho, Paula; Athukorala Arachchige, Kasun S; Slawin, Alexandra M Z; Green, Timothy F G; Yates, Jonathan R; Dawson, Daniel M; Woollins, J Derek; Ashbrook, Sharon E

    2015-05-20

    Solid-state NMR spectra of new P-Se heterocycles based on peri-substituted naphthalene motifs show the presence of unusual J couplings between Se and P. These couplings are between atoms in adjacent molecules and occur "through space", rather than through conventional covalent bonds. Experimental measurements are supported by relativistic DFT calculations, which confirm the presence of couplings between nonbonded atoms, and provide information on the pathway of the interaction. This observation improves the understanding of J couplings and offers insight into the factors that affect crystal packing in solids, for future synthetic exploitation.

  15. Late Permian to Triassic intraplate orogeny of the southern Tianshan and adjacent regions, NW China

    Institute of Scientific and Technical Information of China (English)

    Wei Ju; Guiting Hou

    2014-01-01

    The South Tianshan Orogen and adjacent regions of Central Asia are located in the southwestern part of the Central Asian Orogenic Belt. The formation of South Tianshan Orogen was a diachronous, scissors-like process, which took place during the Palaeozoic, and its western segment was accepted as a site of the final collision between the Tarim Craton and the North Asian continent, which occurred in the late Palaeozoic. However, the post-collisional tectonic evolution of the South Tianshan Orogen and adjacent regions remains debatable. Based on previous studies and recent geochronogical data, we suggest that the final collision between the Tarim Craton and the North Asian continent occurred during the late Carboniferous. Therefore, the Permian was a period of intracontinental environment in the southern Tianshan and adjacent regions. We propose that an earlier, small-scale intraplate orogenic stage occurred in late Permian to Triassic time, which was the first intraplate process in the South Tianshan Orogen and adjacent regions. The later large-scale and well-known Neogene to Quaternary intraplate orogeny was induced by the collision between the India subcontinent and the Eurasian plate. The paper presents a new evolutionary model for the South Tianshan Orogen and adjacent regions, which includes seven stages: (I) late Ordovicianeearly Silurian opening of the South Tianshan Ocean;(II) middle Silurianemiddle Devonian subduction of the South Tianshan Ocean beneath an active margin of the North Asian continent; (III) late Devonianelate Carboniferous closure of the South Tianshan Ocean and collision between the Kazakhstan-Yili and Tarim continental blocks;(IV) early Permian post-collisional magmatism and rifting;(V) late PermianeTriassic the first intraplate orogeny;(VI) JurassicePalaeogene tectonic stagnation and (VII) NeoceneeQuaternary intraplate orogeny.

  16. EXPRESSION MECHANISM AND CLINICAL SIGNIFICANCE OF NOB1 IN GASTRIC CANCER TISSUE AND ADJACENT NORMAL TISSUE.

    Science.gov (United States)

    Zhou, W-P; Liu, X; Yang, Y; Liu, Y-F

    2015-01-01

    This paper studies the effect and relationship of NOB1 in the development of gastric cancer, based on an analysis of NOB1expression in gastric cancer tissue and adjacent tissue. Thirty gastric cancer tissue samples taken during surgery with complete pathological data and their related adjacent normal tissue were examined in this study. NOB1 protein expression in gastric cancer tissue and adjacent normal tissue was detected by immunohistochemistry (IHC). Real-time PCR was used to detect NOB1 mRNA expression, which provided a basis on which to explore the clinical pathological characteristics for patients with gastric cancer. Results show that NOB1 protein in gastric cancer tissue and adjacent normal tissue were diffusely expressed both in the cytoplasm and nucleus. The positive expression rate in gastric cancer tissue was 73%, higher than that in adjacent normal tissue (47%). Both the reference NAPDH and NOB1 amplification are reflected in the amplification curve in standard S-shape and the unimodal solubility curve which was not altered by non-specific amplification and primer dimer. NOB1 mRNA relative expression in cancer tissue was 4.899∓1.412. NOB1 expression had no direct relationship with the patients’ age, gender, tumor differentiation or infiltration degree, lymphatic metastasis, distant metastasis nor pTNM periodization, but was directly related to the size of the tumor. All the findings in this paper suggest that NOB1 can be one of the focuses for diagnosing and treating gastric cancer and that its protein expression is likely to increase with the growth of tumor, thus playing a great role in the incidence and development of gastric cancer.

  17. Impacted maxillary canines and root resorption of adjacent teeth: A retrospective observational study

    Science.gov (United States)

    Cavallini, Costanza; Vernucci, Roberto; Vichi, Maurizio; Leonardi, Rosalia; Barbato, Ersilia

    2016-01-01

    Background The prevalence of impacted maxillary canine is reported to be between 1% and 3%. The lack of monitoring and the delay in the treatment of the impacted canine can cause different complications such as: displacement of adjacent teeth, loss of vitality of neighbouring teeth, shortening of the dental arch, follicular cysts, canine ankylosis, recurrent infections, recurrent pain, internal resorption of the canine and the adjacent teeth, external resorption of the canine and the adjacent teeth, combination of these factors. An appropriate diagnosis, accurate predictive analysis and early intervention are likely to prevent such undesirable effects. The objective is to evaluate, by means of a retrospective observational study, the possibility of carrying out a predictive analysis of root resorption adjacent to the impacted canines by means of orthopantomographs, so as to limit the prescription of additional 3D radiography. Material and Methods 120 subjects with unilateral or bilateral maxillary impacted canine were examined and 50 patients with 69 impacted maxillary canine (22 male, 28 female; mean age: 11.7 years) satisfied the inclusion criteria of the study. These patients were subjected to a basic clinical and radiographic investigation (orthopantomographs and computerized tomography). All panoramic films were viewed under standardized conditions for the evaluation of two main variables: maxillary canine angulations (a, b, g angles) and the overlapping between the impacted teeth and the lateral incisor (Analysis of Lindauer). Binary logistic regression was used to estimate the likelihood of resorbed lateral incisors depending on sector location and angle measurements. Results Results indicated that b angle has the greatest influence on the prediction of root resorption (predictive value of b angle = 76%). If β angle resorption is 0.06. Conclusions Evaluation of b angle and superimposition lateral incisor/impacted canine analysed on orthopantomographs could

  18. Impacted maxillary canines and root resorption of adjacent teeth: A retrospective observational study.

    Science.gov (United States)

    Guarnieri, R; Cavallini, C; Vernucci, R; Vichi, M; Leonardi, R; Barbato, E

    2016-11-01

    The prevalence of impacted maxillary canine is reported to be between 1% and 3%. The lack of monitoring and the delay in the treatment of the impacted canine can cause different complications such as: displacement of adjacent teeth, loss of vitality of neighbouring teeth, shortening of the dental arch, follicular cysts, canine ankylosis, recurrent infections, recurrent pain, internal resorption of the canine and the adjacent teeth, external resorption of the canine and the adjacent teeth, combination of these factors. An appropriate diagnosis, accurate predictive analysis and early intervention are likely to prevent such undesirable effects. The objective is to evaluate, by means of a retrospective observational study, the possibility of carrying out a predictive analysis of root resorption adjacent to the impacted canines by means of orthopantomographs, so as to limit the prescription of additional 3D radiography. 120 subjects with unilateral or bilateral maxillary impacted canine were examined and 50 patients with 69 impacted maxillary canine (22 male, 28 female; mean age: 11.7 years) satisfied the inclusion criteria of the study. These patients were subjected to a basic clinical and radiographic investigation (orthopantomographs and computerized tomography). All panoramic films were viewed under standardized conditions for the evaluation of two main variables: maxillary canine angulations (a, b, g angles) and the overlapping between the impacted teeth and the lateral incisor (Analysis of Lindauer). Binary logistic regression was used to estimate the likelihood of resorbed lateral incisors depending on sector location and angle measurements. Results indicated that b angle has the greatest influence on the prediction of root resorption (predictive value of b angle = 76%). If β angle <18° and Lindauer = I, the probability of resorption is 0.06. Evaluation of b angle and superimposition lateral incisor/impacted canine analysed on orthopantomographs could be one of

  19. Diffusion of mepivacaine to adjacent synovial structures after intrasynovial analgesia of the digital flexor tendon sheath.

    Science.gov (United States)

    Jordana, M; Martens, A; Duchateau, L; Haspeslagh, M; Vanderperren, K; Oosterlinck, M; Pille, F

    2016-05-01

    Controversy exists about the specificity of diagnostic analgesia of the digital flexor tendon sheath (DFTS) in horses. To evaluate the degree of diffusion of mepivacaine from the equine DFTS to adjacent synovial structures. Crossover experiment. Under general anaesthesia, the DFTS of one front and one hindlimb of 8 horses were injected simultaneously with mepivacaine. Synovial fluid samples of the injected DFTS, the adjacent metacarpo-/metatarsophalangeal (MCP/MTP) joint, proximal interphalangeal joint, distal interphalangeal joint, navicular bursa and contralateral MCP/MTP joint were collected 15 min post injection (T15) from one of the injected limbs and 60 min post injection (T60) from the other limb. Venous blood samples were obtained at T0, T15 and T60 to evaluate systemic distribution of mepivacaine. After a 2-week washout period, the procedure was repeated using the same limbs but reversing the time of sampling (front vs. hindlimbs). The concentration of mepivacaine in samples was measured with a commercial ELISA kit. Mepivacaine concentrations in the DFTS samples, at both T15 (5077 mg/l) and T60 (3503 mg/l), exceeded those estimated sufficient to produce synovial analgesia (100 mg/l or 300 mg/l). Mepivacaine was found in all synovial structures adjacent to the injected DFTS and in the contralateral MCP/MTP joints, but concentrations were low, with a maximum value of only 3.2 mg/l. With the exception of the navicular bursa samples, the mepivacaine concentrations in the adjacent synovial structures were significantly higher at T60 than at T15 (Pmepivacaine concentrations were found in the ipsilateral than the contralateral MCP/MTP joints at T60 (Pmepivacaine concentrations at T15 and T60 than at T0 (PMepivacaine injected into the DFTS of horses diffuses towards adjacent synovial structures without achieving clinically relevant concentrations. © 2015 EVJ Ltd.

  20. Electromagnetic clutches and couplings

    CERN Document Server

    Vorob'Yeva, T M; Fry, D W; Higinbotham, W

    2013-01-01

    Electromagnetic Clutches and Couplings contains a detailed description of U.S.S.R. electromagnetic friction clutches, magnetic couplings, and magnetic particle couplings. This book is divided into four chapters. The first chapter discusses the design and construction of magnetic (solenoid-operated) couplings, which are very quick-acting devices and used in low power high-speed servo-systems. Chapter 2 describes the possible fields of application, design, construction, and utilization of magnetic particle couplings. The aspects of construction, design, and utilization of induction clutches (sli

  1. Analysis and engineering of coupled cavity waveguides based on coupled-mode theory

    Institute of Scientific and Technical Information of China (English)

    Lin Xu-Sheng; Chen Xiong-Wen; Lan Sheng

    2005-01-01

    The analytical expression for the transmission spectra of coupled cavity waveguides (CCWs) in photonic crystals (PCs) is derived based on the coupled-mode theory (CMT). Parameters in the analytical expression can be extracted by simple numerical simulations. We reveal that it is the phase shift between the two adjacent PC defects that uniquely determines the flatness of the impurity bands of CCWs. In addition, it is found that the phase shift also greatly affects the bandwidth of CCWs. Thus, the engineering of the impurity bands of CCWs can be realized through the adjustment of the phase shift. Based on the theoretical results, an interesting phenomenon in which a CCW acts as a single PC defect and its impurity band possesses a Lorentz lineshape is predicted. Very good agreement between the analytical results and the numerical simulations based on transfer matrix method has been achieved.

  2. New electroactive asymmetrical chalcones and therefrom derived 2-amino- / 2-(1H-pyrrol-1-yl)pyrimidines, containing an N-[ω-(4-methoxyphenoxy)alkyl]carbazole fragment: synthesis, optical and electrochemical properties.

    Science.gov (United States)

    Selivanova, Daria G; Gorbunov, Alexei A; Mayorova, Olga A; Vasyanin, Alexander N; Lunegov, Igor V; Shklyaeva, Elena V; Abashev, Georgii G

    2017-01-01

    In this paper we present a synthetic approach to six new D-π-A-D conjugated chromophores containing the N-[ω-(4-methoxyphenoxy)alkyl]carbazole fragment. Such readily functionalizable heterocycle as carbazole was used as a main starting compound for their preparation. The investigation of the optical properties has shown that the positive solvatochromism is inherent to the chromophores containing an electron-withdrawing prop-2-en-1-one fragment, while the compounds containing a 2-aminopyrimidine moiety exhibit both positive and negative solvatochromism. The fluorescence quantum yields were experimentally determined for some of the synthesized chromophores; e.g., 1-(5-arylthiophen-2-yl)ethanones quantum yields were found to lie in an interval of 60-80%. Electrochemical oxidation of the synthesized chromophores has resulted in the formation of colored thin oligomeric films that became possible due to the presence of carbazole or pyrrole fragments with free electron-rich positions.

  3. Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cells.

    Science.gov (United States)

    Tang, Shanshan; Tang, Binbin; Liang, Dadong; Chen, Guang; Jin, Ruifa

    2013-09-01

    A series of oligo(thienylenevinylene) derivatives with 1,4-dihydropyrrolo[3,2-b]pyrrole as core has been investigated at the PBE0/6-31G(d) and the TD-PBE0/6-31+G(d,p) levels to design materials with high performances such as broad absorption spectra and higher balance transfer property. The results show that position and amount of arm affect the electronic density contours of frontier molecular orbitals significantly. The molecule with four arms owns the narrowest energy gap and the largest maximum absorption wavelength, and the molecule with two arms in positions a and c has the broadest absorption region among the designed molecules. Calculated reorganization energies of the designed molecules indicate that the molecules with two arms can be good potential ambipolar transport materials under proper operating conditions.

  4. Crystal structure of (E)-N-{[3-methyl-1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl-idene}hydroxyl-amine.

    Science.gov (United States)

    Mague, Joel T; Mohamed, Shaaban K; Akkurt, Mehmet; El-Emary, Talaat I; Albayati, Mustafa R

    2014-11-01

    The title compound, C15H14N4O, crystallizes with two mol-ecules in the asymmetric unit with similar conformations (r.m.s. overlay fit for the 20 non-H atoms = 0.175 Å). In the first mol-ecule, the dihedral angles between the planes of the central pyrazole ring and the pendant phenyl and pyrrole rings are 42.69 (8) and 51.88 (6)°, respectively, with corresponding angles of 54.49 (7) and 49.61 (9)°, respectively, in the second mol-ecule. In the crystal, the two mol-ecules, together with their inversion-symmetry counterparts, are linked into tetra-mers by O-H⋯N hydrogen bonds. The tetra-mers form layers parallel to (211) through pairwise C-H⋯π inter-actions.

  5. Zn(II), Cd(II) and Cu(II) complexes of 2,5-bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrole: synthesis, structures and their high catalytic activity for efficient cyclic carbonate synthesis.

    Science.gov (United States)

    Vignesh Babu, Heeralal; Muralidharan, Krishnamurthi

    2013-01-28

    The syntheses of Zn(II), Cd(II) and Cu(II) complexes of 2,5-bis{N-(2,6-diisopropylphenyl)iminomethyl}pyrrole (DIP(2)pyr)H 1 and their catalytic activities in CO(2) fixation are reported. The structures of these complexes were characterized by IR, (1)H, (13)C NMR and single crystal X-ray diffraction techniques. The catalytic activities of these complexes for the cycloaddition of CO(2) to an epoxide under one atmosphere of pressure and mild temperature conditions to yield cyclic carbonate have been studied. Among the four complexes synthesized, the Zn(II) and Cu(II) complexes were found to be versatile whereas the Cu(II) complex was more selective in the conversion. They were highly effective for the conversion of monosubstituted terminal epoxides, disubstituted terminal and internal epoxides to their corresponding cyclic carbonates with good to high yields.

  6. Influence of the Terminal Electron Donor in D-D-π-A Organic Dye-Sensitized Solar Cells: Dithieno[3,2-b:2',3'-d]pyrrole versus Bis(amine).

    Science.gov (United States)

    Dai, Panpan; Yang, Lin; Liang, Mao; Dong, Huanhuan; Wang, Peng; Zhang, Chunyao; Sun, Zhe; Xue, Song

    2015-10-14

    With respect to the electron-withdrawing acceptors of D-A-π-A organic dyes, reports on the second electron-donating donors for D-D-π-A organic dyes are very limited. Both of the dyes have attracted significant attention in the field of dye-sensitized solar cells (DSCs). In this work, four new D-D-π-A organic dyes with dithieno[3,2-b:2',3'-d]pyrrole (DTP) or bis(amine) donor have been designed and synthesized for a investigation of the influence of the terminal electron donor in D-D-π-A organic dye-sensitized solar cells. It is found that DTP is a promising building block as the terminal electron donor when introduced in the dithiophenepyrrole direction, but not just a good bridge, which exhibits several characteristics: (i) efficiently increasing the maximum molar absorption coefficient and extending the absorption bands; (ii) showing stronger charge transfer interaction as compared with the pyrrole direction; (iii) beneficial to photocurrent generation of DSCs employing cobalt electrolytes. DSCs based on M45 with the Co-phen electrolyte exhibit good light-to-electric energy conversion efficiencies as high as 9.02%, with a short circuit current density (JSC) of 15.3 mA cm(-2), open circuit voltage (VOC) of 867 mV and fill factor (FF) of 0.68 under AM 1.5 illumination (100 mW cm(-2)). The results demonstrate that N,S-heterocycles such as DTP unit could be promising candidates for application in highly efficient DSCs employing cobalt electrolyte.

  7. Structures of hydrazones, (E)-2-(1,3-benzothiazolyl)-NHsbnd Ndbnd CHsbnd Ar, [Ar = 4-(pyridin-2-yl)phenyl, pyrrol-2-yl, thien-2-yl and furan-2-yl]: Difference in conformations and intermolecular hydrogen bonding

    Science.gov (United States)

    Lindgren, Eric B.; Yoneda, Julliane D.; Leal, Katia Z.; Nogueira, Antônio F.; Vasconcelos, Thatyana R. A.; Wardell, James L.; Wardell, Solange M. S. V.

    2013-03-01

    Structures of hydrazones, (E)-2-(1,3-benzothiazolyl)-NHsbnd Ndbnd CHsbnd Ar(Ar = pyridine-2-yl (1), pyrrol-2-yl (2), thien-2-yl (3) and furan-2-yl (4), prepared from 2-hydrazinyl-1,3-benzothiazole and ArCHO, followed by recrystallisation from alcohol solutions, are reported. No significant intramolecular hydrogen bonds are present in any of the four molecules. Different conformations were found between 2 and 3, on one hand and for 4, on the other. Thus for 4, the oxygen atom of the furanyl ring is on the same side of the molecule as is the sulfur atom of the benzothiazole unit, while in contrast, each of the heteroatoms of the thienyl and pyrrole rings lies on opposite sides to the benzothiazole sulphur atom. In addition to the conformational variations, differences are noted in the connections between molecules. Despite the presence in each case of N(hydrazono)sbnd H---N(benzothiazolo) intermolecular hydrogen bonds, molecules of 4 are linked into spiral chains, while molecules of 2 and 3 (and indeed all compounds having Ar = substituted phenyl) form symmetric dimers. Further intermolecular interactions, albeit weaker ones, are found in 2 [Csbnd H··N and Nsbnd H··π], 3 [Csbnd H··π] and 4 [π··π], while dimers of 1 remain essentially free. Calculations carried out using the DFT(B3LYP)/6-311++G(d,p) method indicated that the conformations determined by crystallography for 2-4 were the more stable.

  8. Trace Element Mobility in Water and Sediments in a Hyporheic Zone Adjacent to an Abandoned Uranium Mine

    Science.gov (United States)

    Roldan, C.; Blake, J.; Cerrato, J.; Ali, A.; Cabaniss, S.

    2015-12-01

    The legacy of abandoned uranium mines lead to community concerns about environmental and health effects. This study focuses on a cross section of the Rio Paguate, adjacent to the Jackpile Mine on the Laguna Reservation, west-central New Mexico. Often, the geochemical interactions that occur in the hyporheic zone adjacent to these abandoned mines play an important role in trace element mobility. In order to understand the mobility of uranium (U), arsenic (As), and vanadium (V) in the Rio Paguate; surface water, hyporheic zone water, and core sediment samples were analyzed using inductively coupled plasma mass spectroscopy (ICP-MS). All water samples were filtered through 0.45μm and 0.22μm filters and analyzed. The results show that there is no major difference in concentrations of U (378-496μg/L), As (0.872-6.78μg/L), and V (2.94-5.01μg/L) between the filter sizes or with depth (8cm and 15cm) in the hyporheic zone. The unfiltered hyporheic zone water samples were analyzed after acid digestion to assess the particulate fraction. These results show a decrease in U concentration (153-202μg/L) and an increase in As (33.2-219μg/L) and V (169-1130μg/L) concentrations compared to the filtered waters. Surface water concentrations of U(171-184μg/L) are lower than the filtered hyporheic zone waters while As(1.32-8.68μg/L) and V(1.75-2.38μg/L) are significantly lower than the hyporheic zone waters and particulates combined. Concentrations of As in the sediment core samples are higher in the first 15cm below the water-sediment interface (14.3-3.82μg/L) and decrease (0.382μg/L) with depth. Uranium concentrations are consistent (0.047-0.050μg/L) at all depths. The over all data suggest that U is mobile in the dissolved phase and both As and V are mobile in the particular phase as they travel through the system.

  9. Overview of the Pre-YMC2015 campaign over the southwestern coastal land and adjacent sea of Sumatera Island, Indonesia

    Science.gov (United States)

    Mori, Shuichi; Katsumata, Masaki; Yoneyama, Kunio; Suzuki, Kenji; Hayati, Noer; Syamsudin, Fadli

    2016-04-01

    An international research project named Years of the Maritime Continent (YMC) is planned during 2017-2019 to expedite the progress of improving understanding and prediction of local multi-scale variability of the Maritime Continent (MC) weather-climate system and its global impact through observations and modeling exercises. We carried out a campaign observation over the southwestern coastal land and adjacent sea of Sumatera Island, Indonesia, during November-December 2015 as a pilot study of the YMC to examine land-ocean coupling processes in mechanisms of coastal heavy rain band (CHeR) along Sumatera Island and further potential scientific themes in the coming YMC. We deployed two land observation sites at Bengkulu city (3.86S, 102.34E) in the southwestern coast of Sumatera Island with various kinds of instruments including an X-band dual polarimetric (DP) radar and a C-band Doppler radar, and the R/V Mirai approximately 50 km southwest (4.07S, 101.90E) of the land stations with a C-band DP radar. We made 3 hourly soundings at Bengkulu and the R/V Mirai during 09 November - 25 December (47 days) and 24 November - 17 December (24 days), respectively. In addition, 18 videosondes observations, which could identify precipitation particles by an onboard camera in and out of rainclouds, were performed under heavy rainfall condition to examine cloud microphysical processes as well as simultaneous RHI observations with the Mirai DP radar. Whereas rainfall amount during the period was less than that of climatological view due to the Godzilla El-Nino event in this rainy season, we found concrete diurnal variation with thunderstorms in the evening along the foothills of coastal land and widely spread stratiform precipitation mainly over the adjacent sea due to the passage of Madden-Julian Oscillation (MJO) convection with strong westerly wind in the lower troposphere during the former and latter halves of the campaign period, respectively. Diurnally developed thunderstorms

  10. Pelvic incidence-lumbar lordosis mismatch predisposes to adjacent segment disease after lumbar spinal fusion.

    Science.gov (United States)

    Rothenfluh, Dominique A; Mueller, Daniel A; Rothenfluh, Esin; Min, Kan

    2015-06-01

    Several risk factors and causes of adjacent segment disease have been debated; however, no quantitative relationship to spino-pelvic parameters has been established so far. A retrospective case-control study was carried out to investigate spino-pelvic alignment in patients with adjacent segment disease compared to a control group. 45 patients (ASDis) were identified that underwent revision surgery for adjacent segment disease after on average 49 months (7-125), 39 patients were selected as control group (CTRL) similar in the distribution of the matching variables, such as age, gender, preoperative degenerative changes, and numbers of segments fused with a mean follow-up of 84 months (61-142) (total n = 84). Several radiographic parameters were measured on pre- and postoperative radiographs, including lumbar lordosis measured (LL), sacral slope, pelvic incidence (PI), and tilt. Significant differences between ASDis and CTRL groups on preoperative radiographs were seen for PI (60.9 ± 10.0° vs. 51.7 ± 10.4°, p = 0.001) and LL (48.1 ± 12.5° vs. 53.8 ± 10.8°, p = 0.012). Pelvic incidence was put into relation to lumbar lordosis by calculating the difference between pelvic incidence and lumbar lordosis (∆PILL = PI-LL, ASDis 12.5 ± 16.7° vs. CTRL 3.4 ± 12.1°, p = 0.001). A cutoff value of 9.8° was determined by logistic regression and ROC analysis and patients classified into a type A (∆PILL lordosis mismatch. In type A spino-pelvic alignment, 25.5 % of patients underwent revision surgery for adjacent segment disease, whereas 78.3 % of patients classified as type B alignment had revision surgery. Classification of patients into type A and B alignments yields a sensitivity for predicting adjacent segment disease of 71 %, a specificity of 81 % and an odds ratio of 10.6. In degenerative disease of the lumbar spine a high pelvic incidence with diminished lumbar lordosis seems to predispose to adjacent segment disease. Patients with such pelvic incidence

  11. Describing spatiotemporal couplings in ultrashort pulses using coupling coefficients

    Institute of Scientific and Technical Information of China (English)

    Zeng Shu-Guang; Dan You-Quan; Zhang Bin; Sun Nian-Chun; Sui Zhan

    2011-01-01

    Three coupling coefficients are defined to describe spatiotemporal coupling in ultrashort pulses.With these coupling coefficients,the first-order spatiotemporal couplings of Gaussian pulse and beam are described analytically.Also,the first-order and the second-order spatiotemporal couplings caused by angular dispersion elements are studied using these coupling coefficients.It can be shown that these coupling coefficients are dimensionless and normalized,and readily indicate the severity of spatiotemporal coupling.

  12. 1,8-二(2-吡咯酰胺)-3,6-二氯咔唑的合成、晶体结构及阴离子识别研究%Synthesis, Crystal Structure and Anion Recognition of 1,8-Di(pyrrole-2-carboxamino)-3,6-dichlorocarbazole

    Institute of Scientific and Technical Information of China (English)

    苏冬冬; 牛浩涛; 王莹; 何家骐; 程津培

    2009-01-01

    设计并合成了1,8-二(2-吡咯酰胺)-3,6-二氯咔唑化合物(1), 利用X射线单晶衍射研究了该化合物的固态结构. 利用荧光和紫外-可见光谱技术及 1H NMR滴定法研究了其对阴离子的识别. 研究结果表明, 化合物1对H_2PO~-_4离子有较强的识别能力, 且对H_2PO~-_4离子有明显的荧光增强效应, 可用来识别H_2PO~-_4离子. 同时~1H NMR滴定结果显示, 化合物1在阴离子识别过程中发生了构型转化.%Due to the fundamental roles that anions play in a wide range of chemical and biological processes, numerous efforts have been devoted to the design of receptors capable of selectively binding and sensing anions. Herein, carbazole derivative (1) bearing two model amides was synthesized by coupling 1,8-diamino-3 ,6-dichlorocarbazole with pyrrole-2-carbonylchloride in the presence of triethylamine. The structure of compound 1 was characterized by X-ray crystallography. The anions recognition of the compound 1 was studied by the UV-Vis and fluorescent spectra method in highly polar solvent of DMSO. The results show that strong anion binding is observed for H_2PO_4~-. Obvious fluorescence "switched on" behavior is observed upon addition of H_2PO_4~- to receptor 1, which can be used to discriminate H_2PO_4~- from the other anions. 'H NMR analysis revealed that all the five NH of receptor 1 were involved in the hydrogen bonding interactions with the anions leading to a conformation exchange during the anion binding.

  13. Crucial problems on security assessment of a building site adjacent to an excavated high slope

    Institute of Scientific and Technical Information of China (English)

    文海家; ZHANG; Jialan; 等

    2002-01-01

    The subject of this work is the assessment on the stability of an excavated high slope in order to insure the security of the building site adjacent to the slope,which is frequently encountered in town construction in mountainous areas due to terrain limit.On the base of some typical engineering cases in Chongqing,several crucial problems on security assessment of building site adjacent to an excavated high slope,including the natural geological conditions and man-destroyed degree,engineering environment,potential failure pattern of the high slope,calculation parameters and analysis methods,are roundly discussed.It is demonstrated that the conclusion of security assessment can be determined according to the aspects above-mentioned,and the security assessment is one of the fundamental data to insure the safety of the related construction,site and buildings.

  14. Study on displacement field generated by aftershocks in Landers earthquake fault zone and its adjacent areas

    Institute of Scientific and Technical Information of China (English)

    WAN Yong-ge; SHEN Zheng-kang; LAN Cong-xin

    2005-01-01

    The displacement field generated by aftershocks in Landers earthquake fault zone and its adjacent areas is calculated in this study. The result is compared with the displacement field of the main shock calculated by co-seismic slip model of Wald and Heaton (1994). The result shows that the direction of displacement generated by aftershocks in Landers seismic fault plane and its adjacent areas is consistent with that generated by main shock. The rupture of aftershock is generally inherited from main shock. The displacement generated by aftershocks is up to an order of centimeter and can be measured by GPS sites nearby. So when we use geodetic data measured after earthquake to study the geophysical problems such as crustal viscosity structure, afterslip distribution, etc., only the displacement field generated by aftershocks considered, can uncertainty be reduced to minimum and realistic result be obtained.

  15. A programmable DNA origami nanospring that reveals force-induced adjacent binding of myosin VI heads

    Science.gov (United States)

    Iwaki, M.; Wickham, S. F.; Ikezaki, K.; Yanagida, T.; Shih, W. M.

    2016-01-01

    Mechanosensitive biological nanomachines such as motor proteins and ion channels regulate diverse cellular behaviour. Combined optical trapping with single-molecule fluorescence imaging provides a powerful methodology to clearly characterize the mechanoresponse, structural dynamics and stability of such nanomachines. However, this system requires complicated experimental geometry, preparation and optics, and is limited by low data-acquisition efficiency. Here we develop a programmable DNA origami nanospring that overcomes these issues. We apply our nanospring to human myosin VI, a mechanosensory motor protein, and demonstrate nanometre-precision single-molecule fluorescence imaging of the individual motor domains (heads) under force. We observe force-induced transitions of myosin VI heads from non-adjacent to adjacent binding, which correspond to adapted roles for low-load and high-load transport, respectively. Our technique extends single-molecule studies under force and clarifies the effect of force on biological processes. PMID:27941751

  16. Maxillary second molar impaction in the adjacent ectopic third molar: Report of five rare cases

    Directory of Open Access Journals (Sweden)

    Bernardo Q Souki

    2015-01-01

    Full Text Available Maxillary second molar impaction in the adjacent ectopic third molar is a rare condition that practitioners might face in the field of pediatric dentistry and orthodontics. The early diagnosis and extraction of the adjacent ectopic third molar have been advocated, and prior research has reported a high rate of spontaneous eruption following third molar removal. However, some challenges in the daily practice are that the early diagnosis of this type of tooth impaction is difficult with conventional radiographic examination, and sometimes the early surgical removal of the maxillary third molar must be postponed because of the risks of damaging the second molar. The objective of this study is to report a case series of five young patients with maxillary second molar impaction and to discuss the difficulty of early diagnosis with the conventional radiographic examination, and unpredictability of self-correction.

  17. Microemulsions as model fluids for enhanced oil recovery: dynamics adjacent to planar hydrophilic walls

    Directory of Open Access Journals (Sweden)

    Mattauch S.

    2012-10-01

    Full Text Available After the dynamics of microemulsions adjacent to a planar hydrophilic wall have been characterized using grazing incidence neutron spin echo spectroscopy, the model of Seifert was employed to explain the discovered acceleration for the surface near lamellar ordered membranes. Reflections of hydrodynamic waves by the wall – or the volume conservation between the membrane and the wall – explain faster relaxations and, therefore, a lubrication effect that is important for flow fields in narrow pores. The whole scenery is now spectated by using different scenarios of a bicontinuous microemulsion exposed to clay particles and of a lamellar microemulsion adjacent to a planar wall. The Seifert concept could successfully be transferred to the new problems.

  18. Bacterial productivity in the Prydz Bay and its adjacent waters,Antarctic

    Institute of Scientific and Technical Information of China (English)

    邱雨生; 黄奕普; 陈敏; 刘广山

    2004-01-01

    Bacterial productivity was measured using 3H-thymidine methods in the Prydz Bay and its adjacent waters in the Southern Ocean during the 16th National Antarctic Research Expedition of China (CHINARE). The results showed that bacteted for the Ross Sea. The mean ratio of bacterial productivity to primary productivity in our study areas was 41%. The general characteristics in the vertical profiles showed a subsurface maximum at most of the stations, which was also consistent with those observed in the other sea areas in the Southern Ocean. The spatial distribution of bacterial productivity and dissolved organic carbon in the surface waters showed that their variations were inversely correlative. The relationship among bacterial productivity, primary productivity and dissolved organic carbon suggested that bacterial productivity in the Prydz Bay and its adjacent water was influenced mostly by phytoplankton activities and the hydrologic conditions.

  19. Marginal tissue response adjacent to Astra Dental Implants supporting overdentures in the mandible

    DEFF Research Database (Denmark)

    Gotfredsen, K; Holm, B; Sewerin, I

    1993-01-01

    The aim of this study was to evaluate the marginal tissue response adjacent to implant supported overdentures. Twenty edentulous patients had 2 Astra Dental Implants placed in the canine region of the lower jaw. New overdentures were retained by individual ball attachments in 11 patients...... that two osseointegrated Astra Dental Implants could successfully retain an overdenture in the lower jaw. However, long-term observation is needed for a definitive evaluation of this treatment concept....... showed any periodontal signs of failure. At the 2-year examination, no pocket depths adjacent to the implants exceeded 4 mm and no bone loss exceeded 3 mm. The mean annual bone loss was less than 0.2 mm during the first 2 years. The preliminary results from this limited study were promising and showed...

  20. Correction of refraction index based on adjacent pulse repetition interval lengths

    Science.gov (United States)

    Wei, Dong; Aketagawa, Masato

    2014-11-01

    Correction of refraction index is important for length measurement. The two-color method has been widely used for correction. The wavelengths of lasers have been used as a ruler of that. Based on the analogy between the wavelength and the adjacent pulse repetition interval length (APRIL), in this paper we investigate the possibility of two-color method based on adjacent pulse repetition interval lengths. Since the wavelength-based two-color method can eliminate the inhomogeneous disturbance of effects caused by the phase refractive index, therefore the APRIL-based two-color method can eliminate the air turbulence of errors induced by the group refractive index. Our analysis will contribute to high-precision length measurement.