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Sample records for azulene

  1. Antiretroviral (HIV-1) activity of azulene derivatives.

    Science.gov (United States)

    Peet, Julia; Selyutina, Anastasia; Bredihhin, Aleksei

    2016-04-15

    The antiretroviral activity of azulene derivatives was detected for the first time. A series of eighteen diversely substituted azulenes was synthesized and tested in vitro using HIV-1 based virus-like particles (VLPs) and infectious HIV-1 virus in U2OS and TZM-bl cell lines. Among the compounds tested, the 2-hydroxyazulenes demonstrated the most significant activity by inhibiting HIV-1 replication with IC50 of 2-10 and 8-20 μM for the VLPs and the infectious virus, respectively. These results indicate that azulene derivatives may be potentially useful candidates for the development of antiretroviral agents.

  2. Breakdown of interference rules in azulene, a nonalternant hydrocarbon

    DEFF Research Database (Denmark)

    Xia, Jianlong; Capozzi, Brian; Wei, Sujun;

    2014-01-01

    We have designed and synthesized five azulene derivatives containing gold-binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance measurements. We compare conducting paths through the 5-membered ri...

  3. Comparative study of electron conduction in azulene and naphthalene

    Indian Academy of Sciences (India)

    Sudipta Dutta; S Lakshmi; Swapan K Pati

    2008-06-01

    We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green’s function formalism to measure the current in our systems as a response of the external electric field. Parallely we have performed the Gaussian calculations with electric field in the same bias window to observe the impact of external bias on the wave functions of the systems. We have found that the conduction of azulene is higher than that of naphthalene inspite of its intrinsic donor–acceptor property, which leads a system to more insulating state. Due to stabilization through charge transfer the azulene system can be fabricated as a very effective molecular wire. Our calculations show the possibility of huge device application of azulene in nano-scale instruments.

  4. Breakdown of interference rules in azulene, a nonalternant hydrocarbon.

    Science.gov (United States)

    Xia, Jianlong; Capozzi, Brian; Wei, Sujun; Strange, Mikkel; Batra, Arunabh; Moreno, Jose R; Amir, Roey J; Amir, Elizabeth; Solomon, Gemma C; Venkataraman, Latha; Campos, Luis M

    2014-05-14

    We have designed and synthesized five azulene derivatives containing gold-binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance measurements. We compare conducting paths through the 5-membered ring, 7-membered ring, and across the long axis of azulene. We find that changing the points of connectivity in the azulene impacts the optical properties (as determined from UV-vis absorption spectra) and the conductivity. Importantly, we show here that simple models cannot be used to predict quantum interference characteristics of nonalternant hydrocarbons. As an exemplary case, we show that azulene derivatives that are predicted to exhibit destructive interference based on widely accepted atom-counting models show a significant conductance at low biases. Although simple models to predict the low-bias conductance do not hold with all azulene derivatives, we demonstrate that the measured conductance trend for all molecules studied actually agrees with predictions based on the more complete GW calculations for model systems.

  5. Poly(trifluoromethyl)azulenes: structures and acceptor properties.

    Science.gov (United States)

    Clikeman, Tyler T; Bukovsky, Eric V; Kuvychko, Igor V; San, Long K; Deng, Shihu H M; Wang, Xue-Bin; Chen, Yu-Sheng; Strauss, Steven H; Boltalina, Olga V

    2014-06-14

    Six new poly(trifluoromethyl)azulenes prepared in a single high-temperature reaction exhibit strong electron accepting properties in the gas phase and in solution and demonstrate the propensity to form regular π-stacked columns in donor-acceptor crystals when mixed with pyrene as a donor.

  6. Azulenic Chromophores For Optical Limiting and Other Nonlinear Optical Applications

    Science.gov (United States)

    2007-11-02

    that azulene-containing polyenal analogs of retinal could be incorporated into the important retinal-protein, bacteriorhodopsin. The resulting...S. H. Liu, “Effects of Fluoro-Substituents on Excited State Properties of Conjugated Polyenes (Fluorinated Retinoids),” The Spectrum, 14, 8-12 (2002...Colmenares, A. E. Asato, and R. S. H. Liu, “Effects of Fluoro-Substituents on Excited State Properties of Conjugated Polyenes (Fluorinated Retinoids),” The

  7. Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study.

    Science.gov (United States)

    Cabaleiro-Lago, Enrique M; Rodríguez-Otero, Jesús; Peña-Gallego, Angeles

    2008-08-28

    A computational study was carried out for studying the characteristics of the interaction between azulene and water or hydrogen sulfide. In azulene...water complex the water molecule is located with both hydrogen atoms pointing toward the aromatic cloud but displaced to the five-membered ring. Hydrogen sulfide adopts a similar arrangement but located roughly over the central C-C bond of azulene. Calculations show that hydrogen sulfide interacts with azulene more strongly (-4.19 kcal/mol) than water (-3.76 kcal/mol), although this is only revealed at the highest levels of calculation. The nature of the interaction is electrostatic and dispersive in the same percentage for water cluster, whereas for hydrogen sulfide dispersion is the dominant contribution. Clusters containing two water molecules are controlled by the possibility of establishing an O-H...O hydrogen bond. As a consequence, the most stable structure corresponds to the interaction between a water dimer and azulene, with an interaction energy amounting to -11.77 kcal/mol. Hydrogen sulfide interaction is stronger with azulene than with itself, so structures with S-H...S contact and others, where H(2)S only interacts with azulene, present similar interaction energies (-8.02 kcal/mol for the most stable one).

  8. Infrared spectra of protonated polycyclic aromatic hydrocarbon molecules: Azulene

    Science.gov (United States)

    Zhao, Dawei; Langer, Judith; Oomens, Jos; Dopfer, Otto

    2009-11-01

    The infrared (IR) spectrum of protonated azulene (AzuH+, C10H9+) has been measured in the fingerprint range (600-1800 cm-1) by means of IR multiple photon dissociation (IRMPD) spectroscopy in a Fourier transform ion cyclotron resonance mass spectrometer equipped with an electrospray ionization source using a free electron laser. The potential energy surface of AzuH+ has been characterized at the B3LYP/6-311G∗∗ level in order to determine the global and local minima and the corresponding transition states for interconversion. The energies of the local and global minima, the dissociation energies for the lowest-energy fragmentation pathways, and the proton affinity have been evaluated at the CBS-QB3 level. Comparison with calculated linear IR absorption spectra supports the assignment of the IRMPD spectrum to C4-protonated AzuH+, the most stable of the six distinguishable C-protonated AzuH+ isomers. Comparison between Azu and C4-AzuH+ reveals the effects of protonation on the geometry, vibrational properties, and the charge distribution of these fundamental aromatic molecules. Calculations at the MP2 level indicate that this technique is not suitable to predict reliable IR spectra for this type of carbocations even for relatively large basis sets. The IRMPD spectrum of protonated azulene is compared to that of isomeric protonated naphthalene and to an astronomical spectrum of the unidentified IR emission bands.

  9. Synchrotron-based rotationally resolved high-resolution FTIR spectroscopy of azulene and the unidentified infrared bands of astronomy.

    Science.gov (United States)

    Albert, Sieghard; Lerch, Philippe; Quack, Martin

    2013-10-07

    Chasing the unidentified IR bands: The first rotationally resolved high-resolution infrared spectrum of azulene is reported using synchrotron Fourier transform infrared spectroscopy including a rovibrational analysis of the out-of-plane fundamental ν44. Comparison of azulene, naphthalene, indole, and biphenyl infrared bands leads to coincidences with UIR bands at 12.8 μm with naphthalene and at 13.55 and 14.6 μm with biphenyl bands, but excluding azulene as a strong absorber.

  10. Crystal structure of 1-iodo-3-{[4-(tert-butylsulfanylphenyl]ethynyl}azulene

    Directory of Open Access Journals (Sweden)

    Sebastian Förster

    2015-08-01

    Full Text Available The title compound, C20H19IS, features a 1,3-disubstituted azulene involving an ethynylene elongated 4-(tert-butylsulfanylphenyl sidearm and an iodine atom as the substituents. The azulene ring system is almost planar (r.m.s. deviation = 0.012 Å and subtends a dihedral angle of 35.7 (1° with the benzene ring. As a result of the inherent dipole character of the azulene core, a supramolecular π–π dimer [separation between the centroids of the five- and seven-membered rings = 3.7632 (10 Å] with antiparallel orientated molecules can be observed in the crystal. The packing is consolidated by an unusual I...π(acetylene contact [I...Cg = 3.34 Å, C—I...Cg = 173.3°], and a very weak C—H...π interaction is also found in the structure, with the azulene five-membered ring as the acceptor.

  11. Crystal structure of diethyl 2-amino-6-[(thiophen-3-ylethynyl]azulene-1,3-dicarboxylate

    Directory of Open Access Journals (Sweden)

    Sebastian Förster

    2015-03-01

    Full Text Available The title compound, C22H19NO4S, has an almost planar geometry supported by intramolecular N—H...O and C—H...O hydrogen bonds. The thiophene ring is inclined to the azulene ring by 4.85 (16°, while the ethoxycarbonyl groups are inclined to the azulene ring by 7.0 (2 and 5.7 (2°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(12 ring motif. The dimers are linked via C—H...π interactions, forming sheets parallel to (10-1.

  12. Large negative hyperpolariza-bilities (b) of the protonated Schiff bases of the azulenic retinal analogues

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The molecular first hyperpolarizabilities (b) and electronic properties of some azulenic retinal analogues and their derivatives have been investigated theoretically by employing semiempirical approaches. The results indicate that the protonated Schiff bases (PSB) of the 2-substituted azulenic retinal analogues possess extremely large negative b values and very good transparency. These can be attributed to the large difference between the ground state dipole moment and the first excited state dipole moment according to the electronic property analysis. The characteristic blue- shifted absorption in polar solvents of the 2-substituted PSB chromophores can be well explained by the negative solvato-chromic effects. The largest calculated |mb | value can reach the magnitude of 10-44 esu, which is close to the highest re-ported values of synthesized chromophores.

  13. Theoretical studies on the one- and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins

    Institute of Scientific and Technical Information of China (English)

    Li Wen-Chao; Feng Ji-Kang; Ren Ai-Min; Zhang Xiang-Biao; Sun Jia-Zhong

    2009-01-01

    The electronic structures, one-photon absorption (OPA) and two-photon absorption (TPA) properties of the azulenylporphyrins and azulene-fused porphyrins have been comparatively studied by using DFT/B3LYP/6-31G(d)and the ZINDO/SDCI method. With the number of azulenyl groups increasing, the OPA wavelengths of all molecules are red-shifted in 400-600 nm and the two-photon absorption cross section is gradually enlarged. The azulene-fused structures facilitate an expanding conjugated area and increasing TPA cross section. The origin of TPA properties of studied compounds is studied with a two-level model. In summary, the azulene-fused porphyrins exhibit strong two-photon absorption.

  14. An Azulene-Containing Low Bandgap Small Molecule for Organic Photovoltaics with High Open-Circuit Voltage.

    Science.gov (United States)

    Chen, Yao; Zhu, Youqin; Yang, Daobin; Zhao, Suling; Zhang, Lei; Yang, Lin; Wu, Jianglin; Huang, Yan; Xu, Zheng; Lu, Zhiyun

    2016-10-01

    A simple azulene-containing squaraine dye (AzUSQ) showing bandgap of 1.38 eV and hole mobility up to 1.25×10(-4)  cm(2)  V(-1)  s(-1) was synthesized. With its low bandgap, an organic photovoltaic (OPV) device based on it has been made that exhibits an impressive open-circuit voltages (Voc ) of 0.80 V. Hence, azulene might be a promising structural unit to construct OPV materials with simultaneous low bandgap, high hole mobility and high Voc .

  15. Second-order Nonlinear Optical Properties of a Series of Azulene Derivatives

    Institute of Scientific and Technical Information of China (English)

    ZHOU,Xin(周新); REN,Ai-Min(任爱民); FENG,Ji-Kang(封继康); LIU,Xiao-Juan(刘孝娟); SHU,Chia-Chen(许振锋)

    2004-01-01

    The first hyperpolarizabilities of a series of novel azulenic-barbituric acid chromophores have been studied by using 12 excitation wavelengths, ranging from 900 to 1907 nm. The dispersion relation of the first hyperpolarizabilities of chromophores holds the same tendency as the experimental results. In addition, the static first hyperpolarizability β0 of molecules was calculated by means of the Sum-Over-States (SOS) expression and the two-level formula respectively. The results show that these molecules possess large static first hyperpolarizabilities and the β0 value increases as the donor or acceptor strength enhances; the distorted degree of molecules has also an important influence on the β0 value.

  16. CONVERGENT SYNTHESIS AND EVALUATION OF 18F-LABELED AZULENIC COX2 PROBES FOR CANCER IMAGING

    Directory of Open Access Journals (Sweden)

    Donald D. Nolting

    2013-01-01

    Full Text Available The overall objectives of this research are to (i develop azulene-based PET probes and (ii image COX2 as a potential biomarker of breast cancer. Several lines of research have demonstrated that COX2 is overexpressed in breast cancer and that its presence correlates with poor prognoses. While other studies have reported that COX2 inhibition can be modulated and used beneficially as a chemopreventive strategy in cancer, no viable mechanism for achieving that approach has yet been developed. This shortfall could be circumvented through in vivo imaging of COX2 activity, particularly using sensitive imaging techniques such as PET. Toward that goal, our laboratory focuses on the development of novel 18F-labled COX2 probes. We began the synthesis of the probes by transforming tropolone into a lactone, which was subjected to an [8+2] cycloaddition reaction to yield 2-methylazulene as the core ring of the probe. After exploring numerous synthetic routes, the final target molecule and precursor PET compounds were prepared successfully using convergent synthesis. Conventional 18F labeling methods caused precursor decomposition, which prompted us to hypothesize that the acidic protons of the methylene moiety between the azulene and thiazole rings were readily abstracted by a strong base such as potassium carbonate. Ultimately, this caused the precursors to disintegrate. This observation was supported after successfully using an 18F labeling strategy that employed a much milder phosphate buffer. The 18F-labeled COX2 probe was tested in a breast cancer xenograft mouse model. The data obtained via successive whole-body PET/CT scans indicated probe accumulation and retention in the tumor. Overall, the probe was stable in vivo and no defluorination was observed. A biodistribution study and Western blot analysis corroborate with the imaging data. In conclusion, this novel COX2 PET probe was shown to be a promising agent for cancer imaging and deserves further

  17. The dynamics of azulene in liquids and compressed gases on ultrafast timescales

    Energy Technology Data Exchange (ETDEWEB)

    Schultz, K.E.

    1992-02-01

    The ultrafast dynamics of vibrationally hot ground state azulene molecules have been time resolved by picosecond transient absorption spectroscopy in a variety of solvents including hexane, chloromethanes, methanol, CClF{sub 3}, Xe and Kr. A high pressure optical cell was used to liquify gases for use as solvents and change their density and temperature, independently, over the entire liquid density range. Experimental results indicate the vibrational cooling rate is strongly solvent dependent, with cooling rates of approximately 20 psec in molecular solvents and approximately 150 psec in atomic solvents. Comparison of the rates in Xe and Kr at constant density demonstrates the strong effect of solvent mass on energy transfer. The effect of solvent temperature on vibrational cooling is minimal, as is the effect of solvent density. This latter result is quite surprising in light of earlier experiments on simpler molecular systems, such as I{sub 2} in Xe. This anomalous density effect is examined in light of Isolated Binary Collision (IBC) theory and bulk thermal transport models. Both theories accurately model all experimental results obtained with the exception of the density effort. Possible explanations for the breakdown of the IBC theory in this case are offered along with methods to improve IBC theory for application to complex three dimensional molecular systems.

  18. Gargling with sodium azulene sulfonate reduces the postoperative sore throat after intubation of the trachea.

    Science.gov (United States)

    Ogata, Junchi; Minami, Kouichiro; Horishita, Takafumi; Shiraishi, Munehiro; Okamoto, Takashi; Terada, Tadanori; Sata, Takeyoshi

    2005-07-01

    Postoperative sore throat (POST) is a complication that remains to be resolved in patients undergoing endotracheal intubation. In this study, we investigated whether preoperative gargling with sodium 1,4-dimethyl-7-isopropylazulene-3-sulfonate monohydrate (sodium azulene sulfonate, Azunol) reduces POST after endotracheal intubation. Forty patients scheduled for elective surgery under general anesthesia were randomized into Azunol and control groups. In the Azunol group, patients gargled with 4 mg Azunol diluted with 100 mL tap water (40 microg/mL). In the control group, patients gargled with 100 mL of tap water. After emergence from general anesthesia, the patients with POST were counted and POST was evaluated using a verbal analog pain scale. There were no significant differences between the two groups by age, height, body weight, gender distribution, or duration of anesthesia and surgery. In the control group, 13 patients (65%) complained of POST, which remained 24 h later in nine patients (45%). In the Azunol group, five patients (25%) also complained of POST, which completely disappeared by 24 h later. The incidence of POST and verbal analog pain scale scores in the Azunol group decreased significantly compared with the control group. We demonstrated that gargling with Azunol effectively attenuated POST with no adverse reactions.

  19. Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions.

    Science.gov (United States)

    Kim, Hyunsik; Paul, Amit K; Pratihar, Subha; Hase, William L

    2016-07-14

    Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential between Az and N2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum microcanonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N2 bath density. Using the N2 bath density and Lennard-Jones collision number, the average energy transfer per collision ⟨ΔEc⟩ was obtained for Az* as it is collisionally relaxed. By comparing ⟨ΔEc⟩ versus the bath density, the single collision limiting density was found for energy transfer. The resulting ⟨ΔEc⟩, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath.

  20. A reassessment of the association between azulene and [60]fullerene. Possible pitfalls in the determination of binding constants through fluorescence spectroscopy.

    Science.gov (United States)

    Stella, Lorenzo; Capodilupo, Agostina L; Bietti, Massimo

    2008-10-21

    We show here that the recently reported surprisingly large association constant (K = 7.6 x 10(4) M(-1)) between azulene and [60]fullerene is due to experimental artifacts, pointing out potential errors in the characterization of association equilibria by fluorescence spectroscopy, and suggesting the best experimental practices.

  1. One-pot four-component synthesis of pyrimidyl and pyrazolyl substituted azulenes by glyoxylation–decarbonylative alkynylation–cyclocondensation sequences

    Directory of Open Access Journals (Sweden)

    Charlotte F. Gers

    2011-08-01

    Full Text Available A novel one-pot four-component synthesis of pyrimidyl- and pyrazolylazulenes through the use of glyoxylation–decarbonylative alkynylation–cyclocondensation sequences starting from azulene or guaiazulene as substrates, gives rise to the formation of the target compounds in moderate to good yields.

  2. Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene

    Energy Technology Data Exchange (ETDEWEB)

    Huzak, M. [Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590 Diepenbeek (Belgium); Hajgato, B. [General Chemistry Division, Free University of Brussels (VUB), Pleinlaan 2, B-1050 Brussels (Belgium); Deleuze, M.S., E-mail: michael.deleuze@uhasselt.be [Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590 Diepenbeek (Belgium)

    2012-10-08

    Highlights: Black-Right-Pointing-Pointer Electronic properties of aromatic hydrocarbons are computed at benchmark levels. Black-Right-Pointing-Pointer Electron correlation has a very strong influence on the computed results. Black-Right-Pointing-Pointer The role of structural relaxation and zero-point vibrations is highlighted. Black-Right-Pointing-Pointer We approach chemical accuracy, using the principles of a focal point analysis. -- Abstract: The vertical and adiabatic singlet-triplet energy gaps, electron affinities and ionization energies of azulene, phenanthrene, pyrene, chrysene, and perylene are computed by applying the principles of a focal point analysis onto a series of single-point calculations at the level of Hartree-Fock theory, second-, third-, and fourth-order Moller-Plesset perturbation theory, as well as coupled cluster theory including single, double and perturbative triple excitations, in conjunction with correlation consistent basis sets of improving quality. Results are supplemented with an extrapolation to the limit of an asymptotically complete basis set. According to our best estimates, azulene, phenanthrene, pyrene, chrysene, and perylene exhibit adiabatic singlet-triplet energy gaps of 1.79, 2.92, 2.22, 2.79 and 1.71 eV, respectively. In the same order, the corresponding adiabatic electron affinities (EAs) amount to 0.71, -0.08, -0.40, 0.24, and 0.87 eV, whereas benchmark values equal to 7.43, 8.01, 7.48, 7.66 and 7.15 eV, are found for the adiabatic ionization energies.

  3. Synchrotron-Based Highest Resolution FTIR Spectroscopy of Azulene, Naphthalene (C_{10}H_8), Indole (C_{8}H_6N) and Biphenyl (C_{12}H_{10})

    Science.gov (United States)

    Albert, S.; Quack, M.; Lerch, Ph.

    2013-06-01

    Great progress has been made in resolution (Δν≤ 20 MHz) and sensitivity in the field of high resolution Fourier transform infrared (FTIR) spectroscopy over the last decade. In particular, the use of synchrotron sources such as the Swiss Light Source (SLS) have overcome one of the disadvantages of high resolution FTIR spectroscopy, the problem of noise related to modest signal strength with broad band coverage from weak light sources. FTIR spectroscopy with synchrotron sources now makes it possible to investigate scientific questions of fundamental physics and astrophysics. One of the great challenges of astronomical infrared spectroscopy is the identification of the Unidentified Infrared Bands (UIBs) found in several interstellar objects. Polycyclic Aromatic Hydrocarbons (PAHs) have been proposed to be the carrier of the UIBs For that reason we have started to investigate with our ETH-SLS interferometer the rotationally resolved FTIR spectra of the bicyclic molecules naphthalene (C_{10}H_8)^d and azulene (C_{10}H_8) as a simple prototypical spectrum for a PAH infrared spectrum and of indole (C_{8}H_6N) as a prototype of a bicyclic heteroaromatic system. We have analysed in high resolution the ν_{46} band of naphthalene, the ν_{35} and 2ν_{40} bands of indole as well as the ν_{44} band of azulene. We have found a coincidence between the ν_{46} fundamental of naphthalene and the UIB at 12.78 μm. A comparison of the biphenyl FTIR spectrum with the UIBs in the range 13 to 15 μm illustrates a coincidence between the UIBs at 13.6 μm and 14.2 μm with the major biphenyl bands. S. Albert, K. Keppler Albert and M. Quack, Trend in Optics and Photonics 2003, 84, 177-180. S. Albert and M. Quack, ChemPhysChem, 2007, 8, 1271-1281. S. Albert, K. Keppler Albert and M. Quack, High Resolution Fourier Transform Infrared Spectroscopy in Handbook of High Resolution Spectroscopy, Vol. 2 (Eds. M. Quack and F. Merkt), Wiley, Chicester 2011, 965-1021. S. Albert, K.K. Albert, Ph

  4. Methyl 2-(3a,8a-dimethyl-4-oxodeca-hydro-azulen-6-yl)acrylate.

    Science.gov (United States)

    Tebbaa, Mohamed; Benharref, Ahmed; Berraho, Moha; Daran, Jean Claude; Akssira, Mohamed; Elhakmaoui, Ahmed

    2011-08-01

    The title compound, C(16)H(24)O(3), was synthesized from ilicic acid, which was isolated from the aerial part of Inula viscosa- (L) Aiton [or Dittrichia viscosa- (L) Greuter]. The asymmetric unit contains two independent mol-ecules, in each of which the seven-membered ring shows a chair conformation, whereas the five-membered ring presents disorder. In the two molecules, three C atoms in the five-membered ring are disordered over two positions with site-occupancy factors of 0.53/0.47 and 0.83/0.17. The dihedral angle between the two rings is different in the two mol-ecules [31.7 (3) and 47.7 (7)°]. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen-bond inter-actions.

  5. Methyl 2-(3a,8a-dimethyl-4-oxodeca­hydro­azulen-6-yl)acrylate

    Science.gov (United States)

    Tebbaa, Mohamed; Benharref, Ahmed; Berraho, Moha; Daran, Jean Claude; Akssira, Mohamed; Elhakmaoui, Ahmed

    2011-01-01

    The title compound, C16H24O3, was synthesized from ilicic acid, which was isolated from the aerial part of Inula viscosa­ (L) Aiton [or Dittrichia viscosa­ (L) Greuter]. The asymmetric unit contains two independent mol­ecules, in each of which the seven-membered ring shows a chair conformation, whereas the five-membered ring presents disorder. In the two molecules, three C atoms in the five-membered ring are disordered over two positions with site-occupancy factors of 0.53/0.47 and 0.83/0.17. The dihedral angle between the two rings is different in the two mol­ecules [31.7 (3) and 47.7 (7)°]. The crystal structure is stabilized by weak inter­molecular C—H⋯O hydrogen-bond inter­actions. PMID:22091196

  6. Azulenesulfonium Salts: Accessible, Stable, and Versatile Reagents for Cross‐Coupling

    Science.gov (United States)

    Jin, Yu; Turton, Michael D.; Kociok‐Köhn, Gabriele

    2016-01-01

    Abstract Azulenesulfonium salts may be readily prepared from the corresponding azulenes by an SEAr reaction. These azulene sulfonium salts are bench‐stable species that may be employed as pseudohalides for cross‐coupling. Specifically, their application in Suzuki–Miyaura reactions has been demonstrated with a diverse selection of coupling partners. These azulenesulfonium salts possess significant advantages in comparison with the corresponding azulenyl halides, which are known to be unstable and difficult to prepare in pure form. PMID:26806850

  7. NEW PROAZULENE GUAIANOLIDES FROM THAPSIA-VILLOSA

    DEFF Research Database (Denmark)

    Smitt, U. W.; Cornett, Claus; Andersen, A.;

    1990-01-01

    Four new guaianolides 2-5 possessing the terpenoid skeleton of archangelolide [6] were isolated from a speciment of Thapsia villosa [chromosome number 2n = 66 ( = 6x)]. Attempts to hydrolyze the natural products 2-6 yielded azulenes, mainly 7-acetyl-1,4-dimethylazulene [9].......Four new guaianolides 2-5 possessing the terpenoid skeleton of archangelolide [6] were isolated from a speciment of Thapsia villosa [chromosome number 2n = 66 ( = 6x)]. Attempts to hydrolyze the natural products 2-6 yielded azulenes, mainly 7-acetyl-1,4-dimethylazulene [9]....

  8. Learning about Structural and Optical Properties of Organic Compounds through Preparation of Functional Nanomicelles While Avoiding Hazardous Chemicals or Complicated Apparatus

    Science.gov (United States)

    Langhals, Heinz; Eberspa¨cher, Moritz; Hofer, Alexander

    2015-01-01

    The synthesis of nanomicelles in the aqueous phase on the basis of nonhazardous detergents is described where azulene and a naphthalene tetracarboximide are used in this experiment to teach the relation between structural and optical properties of organic compounds and point out possible applications. The experiment covers many aspects of…

  9. New Synthetic Method of Azuleno[1,2-c]thiophenes

    Institute of Scientific and Technical Information of China (English)

    WANG,Bing; WANG,Dao-Lin; IMAFUKU,Kimiakic

    2004-01-01

    @@ On the viewpoints of physical and chemical properties and biological activities, syntheses of a variety of heterocycle-fused azulenes have been repoted.[1] Of them, thiophene-fused azulenes were prepared by using different types of stating materials as follows. Azuleno[2,1-b] thiophenes are readily obtained from the reactions of 2-chloroazulene derivatives with ethyl mercaptoacetate in a few steps in good yield by Matsui[2] and Yamane.[3] On the other hand, the first synthesis of azuleno[1,2-c]thiophenes was accomplished by the reaction of 3-methoxycarbonyl-2H-cyclohepta[b]furan2-one with morpholino enamine of 3-oxotetrahydro-thiophene followed by dehydrogenation in poor yield by Fujimori.

  10. Probing the interplay between factors determining reaction rates on silica gel using termolecular systems.

    Science.gov (United States)

    Kirkpatrick, Iain; Worrall, David R; Williams, Siân L; Buck, Craig J T; Meseguer, Rafael G

    2012-10-01

    In this study we have compared energy and electron transfer reactions in termolecular systems using a nanosecond diffuse reflectance laser flash photolysis technique. We have previously investigated these processes on silica gel surfaces for bimolecular systems and electron transfer in termolecular systems. The latter systems involved electron transfer between three arene molecules with azulene acting as a molecular shuttle. In this study we present an alternative electron transfer system using trans β-carotene as an electron donor in order to effectively immobilise all species except the shuttle, providing the first unambiguous evidence for radical ion mobility. In the energy transfer system we use naphthalene, a structural isomer of azulene, as the shuttle, facilitating energy transfer from a selectively excited benzophenone sensitiser to 9-cyanoanthracene. Bimolecular rate constants for all of these processes have been measured and new insights into the factors determining the rates of these reactions on silica gel have been obtained.

  11. [Observations and research on an extract of Inula viscosa Ait ].

    Science.gov (United States)

    Lauro, L; Rolih, C

    1990-09-01

    The folk medical tradition ascribes to Inula viscosa (a suffrutescent plant of Compositae widely spread along the Mediterranean basin) balsamic, antipyretic, antiphlogistic and antiseptic properties. Pharmacological test on rabbits, made hyperpyretic in laboratory, gave satisfactory antipyretic results. Gas chromatographical separation from a high-boiling fraction of seven azulenes, two of them identified as 1,4-dimethyl-azulene (about 50% and chamazulene (32%), confirmed the antiphlogistic action ascribed to the plant. By the present research (solvent extraction, thin layer chromatography and gas chromatography are described in detail) eucalyptol was identified in a fraction of essential oil obtained from fresh leaves of the plant. This datum supports the balsamic and antiseptic properties of Inula viscosa Ait.

  12. The Spanish Blue Division

    Science.gov (United States)

    2005-03-18

    Individual, Divisi6n Esparlola de Voluntarios (Frente de Rusia ) Septiembre 1942-Febrero 1943, prisionero en los campos de concentraci6n de la Uni6n Sovi6tica...Hitler. Madrid: Editorial San Martin, 1983. La Divisi6n Azul, typed manuscript, n.p., n.d. Martinez Esparza, Jose, Coronel. Con la Divisi6nAzulen Rusia ...Francisco, Teniente, Medalla Militar Individual, Divisi6n Espatjola de Voluntarios (Frente de Rusia ) Septiembre 1942-Febrero 1943, prisionero en los

  13. Pharmacological Potential of Matricaria recutita-A Review

    OpenAIRE

    Vikas Gupta; Payal Mittal; Parveen Bansal; SUKHBIR L. KHOKRA; Dhirender Kaushik

    2010-01-01

    Matricaria recutita, once it has been called as Marticaria chamomilla, Chamomilla recutita, and Chamomilum nobile family Asteraceae. The main constituents of this plant include the terpenoids α-bisabolol and its oxides and azulenes, including chamazulene. Matricaria recutita shows different pharmacological activities like anti-inflammatory, anti- cancer, treatment of stress and depression, anti-allergic etc. This review focuses on the detailed chemical constituents, pharmacological activities...

  14. Synthesis of 2-Azulenyltetrathiafulvalenes by Palladium-Catalyzed Direct Arylation of 2-Chloroazulenes with Tetrathiafulvalene and Their Optical and Electrochemical Properties.

    Science.gov (United States)

    Shoji, Taku; Araki, Takanori; Sugiyama, Shuhei; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Okujima, Tetsuo; Toyota, Kozo

    2017-02-03

    Tetrathiafulvalene (TTF) derivatives with 2-azulenyl substituents 5-11 were prepared by the palladium-catalyzed direct arylation reaction of 2-chloroazulenes with TTF in good yield. Photophysical properties of these compounds were investigated by UV-vis spectroscopy and theoretical calculations. Redox behavior of the novel azulene-substituted TTFs was examined by using cyclic voltammetry and differential pulse voltammetry, which revealed their multistep electrochemical oxidation and/or reduction properties. Moreover, these TTF derivatives showed significant spectral change in the visible region under the redox conditions.

  15. Two-dimensional coordination polymers constructed using, simultaneously, linear and angular spacers and cobalt(II) nodes. New examples of networks of single-ion magnets.

    Science.gov (United States)

    Ion, Adrian E; Nica, Simona; Madalan, Augustin M; Shova, Sergiu; Vallejo, Julia; Julve, Miguel; Lloret, Francesc; Andruh, Marius

    2015-01-01

    Two novel bidimensional coordination polymers, [Co(azbbpy)(4,4'-bipy)0.5(DMF)(NCS)2]·MeOH (1) and [Co(azbbpy)(bpe)0.5(DMF)(NCS)2]·0.25H2O (2), resulted from the assembling of cobalt(II) ions by 1,3-bis(4-pyridyl)azulene, using either 4,4'-bipyridyl or 1,2-bis(4-pyridyl)ethylene as neutral spacers. The cobalt(II) nodes in 1 and 2 act as single-ion magnets (SIMs).

  16. Energy transfer properties and mechanisms. Technical progress report, 1 March 1991--15 August 1993

    Energy Technology Data Exchange (ETDEWEB)

    Barker, J.R.

    1993-12-31

    Since no single experimental technique is the best method for energy transfer experiments, we have used both time-dependent infrared fluorescence (IRF) and time-dependent thermal lensing (TDTL) to study energy transfer in various systems. We are investigating pump-probe techniques employing resonance enhanced multiphoton ionization (REMPI). IRF was used to study benzene, azulene, and toluene. TDTL was used to study CS{sub 2} and SO{sub 2} (data not given for latter). Large molecule energy transfer mechanisms are discussed. 10 figs.

  17. Detecting CO, NO and NO2 gases by Boron-doped graphene nanoribbon molecular devices

    Science.gov (United States)

    Xie, Zhen; Zuo, Xi; Zhang, Guang-Ping; Li, Zong-Liang; Wang, Chuan-Kui

    2016-07-01

    Combining nonequilibrium Green's function method and density functional theory, an azulene-like dipole molecule sandwiched between two graphene nanoribbon (GNR) electrodes are explored to gas sensors. Both the pristine zigzag edged GNR and Boron-doped armchair-edged GNR are considered in this study. It shows that certain specific toxic molecules CO, NO and NO2 would adsorb on the doped Boron atoms of the GNR, resulting in a dramatic change in the current-voltage profile. Changes in the subbands of electrodes, induced by gas adsorption, are responsible for the variation of current. The devices are thus demonstrated to be sensitive nanosensors for these toxic gases.

  18. Photoresponsive Liquid Crystals Based on Dihydroazulene

    DEFF Research Database (Denmark)

    Petersen, Anne Ugleholdt

    . Irradiation of such a DHA in the nematic phase gave partial conversion to avinylheptafulvene (VHF), not showing any changes in the mesophase, though a higher alignmentwas obtained when this sample was irradiated in its liquid crystalline state.Photomicrographs of the DHA under crossed polarizers before...... into a nematic host material, the conversion fromDHA to VHF upon irradiation did not affect any change in the dielectric anisotropy. However, theorder parameter was strongly affected by the formation of the VHF structure. It was found that thisDHA in a nematic host absorbed light when photons were passed through...... parallel to the alignmentof the nematic phase, while when the incident angle was perpendicular, the absorbance wasdrastically reduced. These differences for parallel and perpendicular absorbances wereindistinguishable for the VHF form. The corresponding azulene systems were also studied, whichshowed good...

  19. Low-intensity laser coupled with photosensitizer to reduce bacteria in root canals compared to chemical control; Laser em baixa intensidade associado a fotosensibilizador para reducao bacteriana intracanal comparado ao controle quimico

    Energy Technology Data Exchange (ETDEWEB)

    Garcez Segundo, Aguinaldo Silva

    2002-07-01

    The photodynamic therapy is a process in which a dye is associate with an appropriate wavelength of light and this dye goes to an excited state. The excited reacts with oxygen to form the highly reactive compound singlet oxygen, and this compound can kill bacteria and tumor cells. The purpose of this study was to evaluate the bactericidal reduction in root canal contaminated with E. Faecalis. Thirty teeth with their root canals prepared were contaminated with E. faecalis. The teeth have received the chemical substance sodium hypochlorite for 30 minutes; ten teeth have received the azulene dye paste for 5 minutes and have been irradiated with a diode laser, output power 10 mW and {lambda}= 685 nm for 3 minutes. Ten teeth have not received treatment (control group). The bacterial reduction was significantly higher for laser group when compared to chemical and control groups. These results indicate photodynamic therapy as an effective method to kill bacteria. (author)

  20. [Investigation of chemical composition of propolis extract].

    Science.gov (United States)

    Majiene, Daiva; Trumbeckaite, Sonata; Grūnoviene, Danguole; Ivanauskas, Liudas; Gendrolis, Antanas

    2004-01-01

    Propolis is a natural product, produced by bees and containing exudates from plants, mixed with bee wax. Propolis and its ethanolic extract are usually used for treatment and prevention of different diseases. Propolis has antibacterial, antiviral, antifungal, anti-inflammatory, anesthetic and immunomodulating properties. Till now there is no data about chemical composition of Lithuanian propolis. Thus, the aim of our work was to investigate the chemical composition of Lithuanian propolis and its ethanolic extract by using gas chromatography / mass spectrometry. We found, that the main structural types of compounds were terpenoids, aromatic and aliphatic acid esters. The most of terpenoids were mono- and sesquiterpens: azulene, alpha-bisabolol, citral, valerenol, etc. Thus, our data show, that the composition of propolis is various and depends on the origin of plants, from where propolis was collected.

  1. Time-dependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical ions

    Energy Technology Data Exchange (ETDEWEB)

    Hirata, So; Head-Gordon, Martin P; Szczepanski, Jan; Vala, Martin

    2003-06-19

    A uniform, comprehensive theoretical interpretation of spectroscopic data is presented for 53 radical ion species of polycyclic aromatic hydrocarbons (PAHs) with the aid of (Tamm–Dancoff) time-dependent density functional theory (TDDFT). TDDFT is capable of predicting the transition energies to the low-lying excited states of PAH ions with quantitative accuracy (the standard deviation from experimental results being less than 0.3 eV) and their intensity patterns qualitatively correctly. The accuracy is hardly affected by the sizes of PAH ions (azulene through dinaphthocoronene), the types of transitions (Koopmans or satellite transitions), the types of orbi-tals involved (π* ← π, π* ← σ, or σ* ← π transitions), the types of ions (cations or anions), or other geometrical or electronic perturbations (non-planarity, sp3 carbons, or heterocyclic or non-benzenoid rings).

  2. Antifungal activity of essential oils from leaves and flowers of Inula viscosa (Asteraceae) by Apulian region.

    Science.gov (United States)

    Cafarchia, C; De Laurentis, N; Milillo, M A; Losacco, V; Puccini, V

    2002-12-01

    Some essential oils from several plants (Artemisia verlotorum, Lavandula augustifolia, Ocimum gratissimum) have proved to have acaricidal, antifungal and antibacterial activity. Inula viscosa Ait. (Asteraceae), a plant growing spontaneously in the Mediterranean area, is currently used by popular medicine for its therapeutic effects. Flavonoids, azulenes, sesquiterpenes, and essential oils have been isolated and identified from its leaves. This paper reports the results of the composition and antifungal activity in vitro against dermatophytes and Candida spp. of the four essential oils obtained by steam distillation of the leaves, flowers, whole plant and whole plants without flower extracts of I. viscosa. All the extracts proved to have a significant antifungal activity against dermatophytes even at low concentrations (0.01 mg/ml). The leaf extracts exhibited the greatest antifungal efficacy. The high concentration of the sesquiterpene (carboxyeudesmadiene), occurring in the leaf extracts, may explain its greater antifungal activity.

  3. 吸附-热解吸法与气相色谱-质谱法联用测定蚊香烟雾中的有机化合物%Determination of Organic Compounds in the Smog of Mosquito-Repellent Incense by Adsorption-Thermal Desorption-GC/MS

    Institute of Scientific and Technical Information of China (English)

    刘秀华; 钟志京; 孟丹; 丁兰岚; 田军华

    2012-01-01

    利用吸附-热解吸法与气相色谱-质谱法联用,对两种固体蚊香烟气中的有机成分进行定性和半定量分析.在两种固体蚊香烟气中共检测出52种挥发性成分,包括酚类、醇类、醛类以及脂肪烃和芳香烃等多种化合物,其中的部分化合物对人体有毒害作用.蚊香A烟气中含量较多的成分为右旋烯丙菊酯(30.06%)、1,6-脱水-β-D-吡喃葡萄糖(19.4%)和甘菊环(13.9%)等;蚊香B烟气中含量较多的成分为1,6-脱水-β-D-吡喃葡萄糖(24.4%)、甘菊环(14.4%)和正十四烷(5.91%)等.%The organic components in the smog of mosquito-repellent incense were analyzed qualitatively and semi-quantitatively by adsorption-thermal desorption with gas chromatog-raphy-mass spectrometry. 52 kinds of compounds are identified in two kinds of solid mosquito-repellent incenses, including phenolic compounds, alcohols, aldehydes, aliphatic hydrocarbons, aromatic hydrocarbons and so on. Some compounds are poisonous to people's health. The principal components in the smog of mosquito-repellent incense A are allethrin (30.06%), l,6-Anhydro-β-D-glucopyranose(19. 4%), azulene(13. 9%) , while the principal components are 1,6-Anhydro-β-D-glucopyranose(24. 4%), azulene(14. 4%), tetrade-cane(5. 91%) for the mosquito-repellent incense B.

  4. A complete map of the ion chemistry of the naphthalene radical cation? DFT and RRKM modeling of a complex potential energy surface

    Energy Technology Data Exchange (ETDEWEB)

    Solano, Eduardo A.; Mayer, Paul M., E-mail: pmmayer@uottawa.ca [Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontario K1N 6N5 (Canada)

    2015-09-14

    The fragmentation mechanisms of the naphthalene molecular ion to [M–C{sub 4}H{sub 2}]{sup +•}, [M–C{sub 2}H{sub 2}]{sup +•}, [M–H{sub 2}]{sup +•}, and [M–H{sup •}]{sup +} were obtained at the UB3LYP/6-311+G(3df,2p)//UB3LYP/6-31G(d) level of theory and were subsequently used to calculate the microcanonical rate constants, k(E)’s, for all the steps by the Rice-Ramsperger-Kassel-Marcus formalism. The pre-equilibrium and steady state approximations were applied on different regions of the potential energy profiles to obtain the fragmentation k(E)’s and calculate the relative abundances of the ions as a function of energy. These results reproduce acceptably well the imaging photoelectron-photoion coincidence spectra of naphthalene, in the photon-energy range 14.0–18.8 eV that was previously reported by our group. Prior to dissociation, the molecular ion rapidly equilibrates with a set of isomers that includes the Z- and E-phenylvinylacetylene (PVA) radical cations. The naphthalene ion is the predominant isomer below 10 eV internal energy, with the other isomers remaining at steady state concentrations. Later on, new steady-state intermediates are formed, such as the azulene and 1-phenyl-butatriene radical cations. The naphthalene ion does not eject an H atom directly but eliminates an H{sub 2} molecule in a two-step fragmentation. H{sup •} loss occurs instead from the 1-phenyl-butatriene ion. The PVA ions initiate the ejection of diacetylene (C{sub 4}H{sub 2}) to yield the benzene radical cation. Acetylene elimination yields the pentalene cation at low energies (where it can account for 45.9%–100.0% of the rate constant of this channel), in a three-step mechanism starting from the azulene ion. However, above 7.6 eV, the major [M–C{sub 2}H{sub 2}]{sup +•} structure is the phenylacetylene cation.

  5. Effect of gibberellic acid (GA), indole acetic acid (IAA) and benzylaminopurine (BAP) on the synthesis of essential oils and the isomerization of methyl chavicol and trans-anethole in Ocimum gratissimum L.

    Science.gov (United States)

    Hazzoumi, Zakaria; Moustakime, Youssef; Amrani Joutei, Khalid

    2014-01-01

    Basil (O. gratissimum L) is a aromatic and medicinal plant widely used in traditional medicine in Morocco. The aim of this work was to study the effect of three plant growth regulators gibberellic acid (GA), indole 3-acetic acid (IAA) and benzylaminopurine (BAP) on the content and composition of essential oils of this plant, especially on the main compound (methyl chavicol) and its isomer (the trans-anethole). The results showed a wide variation on yield, content and range of the molecule constituent of oil, with a balance of appearances and/or disappearances of a few molecules. GA caused a slight decrease in the oil yield (0.2%), but it increased the diversity of compounds (17 molecules) with the appearance of four new compounds (naphthalene, camphor, germacrene-D, and ledene) and disappearance of (β cedrene, azulene). This variation also caused a very important decrease in the main compound (methyl chavicol) and increases its isomer (trans-anethole). IAA and BAP caused an increase in the yield of essential oil (0.30% and 0.32% respectively) without much influence on the main compounds, but with some change in the composition such as the appearance of (germacrene-D) and the disappearance of (aristolene).

  6. Physicochemical and antioxidant characterization of Justicia spicigera.

    Science.gov (United States)

    Baqueiro-Peña, Itzamná; Guerrero-Beltrán, José Á

    2017-03-01

    Extracts with water:ethanol (100:0, 70:30, 50:50, 30:70, 0:100) solutions from fresh (F), just dried (JD), dried and stored for one year (DS) Justicia spicigera leaves were obtained using the stirring and ultrasound techniques. Extracts were analyzed in physicochemical and antioxidant characteristics. Identification of chemical compounds by gas chromatography-mass spectroscopy (GC-MS) was also performed. 2.14±0.91, 5.67±1.70, and 8.52±4.97g Gallic acid equivalents/100g dry weight (d.w.) of phenolic compounds were found, in average, for F, JD, and DS J. spicigera, respectively. 2.22±1.31, 2.58±2.11, and 8.48±3.78g Trolox equivalents/100g d.w. were detected with the ABTS method and 0.49±0.33, 1.23±0.87, and 0.88±0.94g with the DPPH method for F, JD and DS J. spicigera, respectively. Eucalyptol, phytol, and azulene were identified as the main compounds. J. spicigera showed colors (green-iridescent, green-yellow, or pink of different intensities) and antioxidant characteristics depending on the solvent concentration. Extracts could be used in the food and pharmaceutical industries.

  7. Volatile antimicrobials from Muscodor crispans, a novel endophytic fungus.

    Science.gov (United States)

    Mitchell, Angela M; Strobel, Gary A; Moore, Emily; Robison, Richard; Sears, Joe

    2010-01-01

    Muscodor crispans is a recently described novel endophytic fungus of Ananas ananassoides (wild pineapple) growing in the Bolivian Amazon Basin. The fungus produces a mixture of volatile organic compounds (VOCs); some of the major components of this mixture, as determined by GC/MS, are propanoic acid, 2-methyl-, methyl ester; propanoic acid, 2-methyl-; 1-butanol, 3-methyl-;1-butanol, 3-methyl-, acetate; propanoic acid, 2-methyl-, 2-methylbutyl ester; and ethanol. The fungus does not, however, produce naphthalene or azulene derivatives as has been observed with many other members of the genus Muscodor. The mixture of VOCs produced by M. crispans cultures possesses antibiotic properties, as does an artificial mixture of a majority of the components. The VOCs of the fungus are effective against a wide range of plant pathogens, including the fungi Pythium ultimum, Phytophthora cinnamomi, Sclerotinia sclerotiorum and Mycosphaerella fijiensis (the black sigatoka pathogen of bananas), and the serious bacterial pathogen of citrus, Xanthomonas axonopodis pv. citri. In addition, the VOCs of M. crispans killed several human pathogens, including Yersinia pestis, Mycobacterium tuberculosis and Staphylococcus aureus. Artificial mixtures of the fungal VOCs were both inhibitory and lethal to a number of human and plant pathogens, including three drug-resistant strains of Mycobacterium tuberculosis. The gaseous products of Muscodor crispans potentially could prove to be beneficial in the fields of medicine, agriculture, and industry.

  8. Molecular Design of Doped Polymers for Thermoelectric Systems-Final Technical Report

    Energy Technology Data Exchange (ETDEWEB)

    Chabinyc, Michael L. [University of California, Santa Barbara; Hawker, Craig J. [University of California, Santa Barbara

    2013-10-09

    The self-assembly of organic semiconducting molecules and polymers is critical for their electrical properties. This project addressed the design of organic semiconductors with novel synthetic building blocks for proton-dopable conducting materials and the molecular order and microstructure of high performance semiconducting polymers blended with charge transfer dopants. Novel azulene donor-acceptor materials were designed and synthesized with unique electronic effects upon protonation to generate charged species in solution. The microstructure and optical properties of these derivatives were examined to develop structure-property relationships. Studies of the microstructure of blends of charge transfer doped semiconducting polymers revealed highly ordered conductive phases in blends. The molecular packing of one blend was studied in detail using a combination of solid-state NMR and x-ray scattering revealing that dopant incorporation is unlikely to be random as assumed in transport models. Studies of the electrical properties of these highly ordered blends revealed a universal trend between the thermopower and electrical conductivity of semiconducting polymers that is independent of the doping mechanism.

  9. Comparative study of the effects of photodynamic therapy and conventional therapy on ligature induced peri-implantitis in dogs; Estudo comparativo dos efeitos do laser de baixa potencia associado a fotossensibilizador e terapia convencional em periimplantes induzidas em mandibulas de caes

    Energy Technology Data Exchange (ETDEWEB)

    Hayek, Ricardo Rada Ahmad

    2004-07-01

    Progressive peri-implanter bone losses, which are accompanied by inflammatory process in the soft tissues is referred to as peri-implantitis. The aim of this study was to compare the effects of lethal photosensitisation with the conventional technique on bacterial reduction in ligature induced peri-implantitis in dogs. Seventeen third pre-molars of Labrador dogs were extracted and, immediately after, the implants were submerged. After osteointegration, peri-implantitis was induced. After 4 months, ligature were removed and the same period was waited for natural induction of bacterial plaque. The dogs were randomly divided into two groups. In the conventional group, they were treated with the conventional techniques of mucoperiosteal flaps for scaling the implant surface and irrigate it. In the laser group, only mucoperiosteal scaling was carried out before photodynamic therapy. On the peri-implanter pocket an azulene paste was injected and a GaAlAs low-power laser ({lambda}= 660 nm, P= 30 mW, E= 5,4 J and {delta}t= 3 min.). Microbiological samples were obtained before and immediately after treatment. One implant was removed to be analyzed by scan electron microscopy to verify contamination on the implant surface. The results of this study showed that Prevotella sp., Fusobacterium e S. Beta-haemolyticus were significantly reduced for the conventional and laser groups. (author)

  10. Coulomb pairing resonances in multiple-ring aromatic molecules

    CERN Document Server

    Huber, D L

    2015-01-01

    We present an analysis of the Coulomb pairing resonances observed in photo-double-ionization studies of CnHm aromatic molecules with multiple benzene-like rings. It is applied to naphthalene, anthracene, phenanthrene, pyrene and coronene, all of which have six-member rings, and azulene which is comprised of a five-member and a seven-member ring. There is a high energy resonance at ~ 40 eV that is found in all of the molecules cited and is associated with paired electrons localized on carbon sites on the perimeter of the molecule, each of which having two carbon sites as nearest neighbors. The low energy resonance at 10 eV, which is found only in pyrene and coronene, is attributed to the formation of paired electrons localized on arrays of interior carbon atoms that have the point symmetry of the molecule with each carbon atom having three nearest neighbors. The origin of the anomalous increase in the doubly charged to singly charged parent-ion ratio that is found above the 40 eV resonance in all of the cited ...

  11. Cytotoxic activity and constituents of the volatile oil from the roots of Patrinia scabra Bunge.

    Science.gov (United States)

    Sun, Hongxiang; Sun, Cuirong; Pan, Yuanjian

    2005-10-01

    The volatile oil from the roots of Patrinia scabra Bunge was isolated by steam distillation, and separated into four major fractions (Fr. A-D) by means of column chromatography. A total of 39 compounds (1-39) were identified by GC/MS analysis, and evaluated for their in vitro cytotoxic activities against human ovarian carcinoma cells (HO-8910) and human hepatoma cells (Bel-7402) (Table 1). Fr. A showed the strongest inhibitory effect on HO-8910 (IC50 = 21 microg/ml) and Bel-7402 cells (16 mcirog/ml), whereas Fr. B was the least active (>100 microg/ml). By comparison of the constituents of the four fractions, we assume that the cytotoxicity of the volatile oil of P. scabra is mainly due to the lignans and azulenes, rather than to caryophyllene oxide I (18). Our results suggest that the volatile oil of P. scabra possesses potent and tumor-specific cytotoxicity, and could serve as a possible candidate for future cancer chemotherapy.

  12. FRAKSINASI DAN IDENTIFIKASI SENYAWA ANTIKANKER EKSTRAK KULIT BATANG Rhizopora mucronata SERTA UJI TOKSISITASNYA TERHADAP LARVA UDANG (Artemia salina Leach

    Directory of Open Access Journals (Sweden)

    Hartiwi Diastuti

    2009-11-01

    Full Text Available Investigation the anticancer potency of R. mucronata has not been carried yet. This research were aimed to extract the bioactive compound of R. mucronata with various organic solvents, examine their toxicity againts A. salina Leach larv. and identify the toxic compounds from R. mucronata steam bark. The extraction of R. mucronata steam bark were peformed by maseration with n-hexane, chloroform, ethylacetate and methanol, repectively. The extracts were examined their toxicity againsts A. salina Leach larv. The highest activity extracts was fractionated performed by coloumn chromatography. The fractions respectively was examined their toxicity againts A. salina Leach larv. Identification of toxic compound was carry out using gas chromatography-mass spectrometry (GC-MS. The chloroform extracts of R. mucronata had toxic character. Toxicity test to A. salina Leach larv. The Result showed that the chloroform fraction 1 (C1 of R. mucronata steam bark had LC50 equal to 301.50 ppm. Phytochemical study showed that the active fractions contained terpenoid. Bioactive compound from R. mucronata steam bark were dioctyl phthalate and cyclopropyle azulene decahydro-1,1,7-trimethyl-4-methylene.

  13. One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory.

    Science.gov (United States)

    Korona, Tatiana; Jeziorski, Bogumil

    2006-11-14

    One-electron density matrices resulting from the explicitly connected commutator expansion of the expectation value were implemented at the singles and doubles coupled cluster (CCSD) level. In the proposed approach the one-electron density matrix is obtained at a little extra cost in comparison to the calculation of the CCSD correlation energy. Therefore, in terms of the computational time the new method is significantly less demanding than the conventional linear-response CCSD theory which requires additionally an expensive calculation of the left-hand solution of the CCSD equations. The quality of the new density matrices was investigated by computing a set of one-electron properties for a series of molecules of varying sizes and comparing the results with data obtained using the full configuration interaction method or higher level coupled cluster theory. It has been found that the results obtained using the new approach are of the same quality as those predicted by the linear-response CCSD method. The novel one-electron density matrices have also been applied to study the energy of the electrostatic interaction for a number of van der Waals complexes, including the benzene and azulene dimers.

  14. A review of the bioactivity and potential health benefits of chamomile tea (Matricaria recutita L.).

    Science.gov (United States)

    McKay, Diane L; Blumberg, Jeffrey B

    2006-07-01

    Chamomile (Matricaria recutita L., Chamomilla recutita L., Matricaria chamomilla) is one of the most popular single ingredient herbal teas, or tisanes. Chamomile tea, brewed from dried flower heads, has been used traditionally for medicinal purposes. Evidence-based information regarding the bioactivity of this herb is presented. The main constituents of the flowers include several phenolic compounds, primarily the flavonoids apigenin, quercetin, patuletin, luteolin and their glucosides. The principal components of the essential oil extracted from the flowers are the terpenoids alpha-bisabolol and its oxides and azulenes, including chamazulene. Chamomile has moderate antioxidant and antimicrobial activities, and significant antiplatelet activity in vitro. Animal model studies indicate potent antiinflammatory action, some antimutagenic and cholesterol-lowering activities, as well as antispasmotic and anxiolytic effects. However, human studies are limited, and clinical trials examining the purported sedative properties of chamomile tea are absent. Adverse reactions to chamomile, consumed as a tisane or applied topically, have been reported among those with allergies to other plants in the daisy family, i.e. Asteraceae or Compositae.

  15. Photophysics of organic molecules at high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, Dean James

    1978-01-01

    The pressure dependence of emission intensities, energies, and lifetimes of several classes of organic compounds in plastic media were investigated over the range 0-140 kilobars. The fluorescence intensity of 9-anthraldehyde, 9-acetylanthracene, and 9-benzoylanthracene increases remarkably with increasing pressure, accompanied by a large red shift in the emission spectrum. For azulene and several derivatives, the efficiency of fluorescence from both the second and first excited singlet states was pressure dependent as was the relative energy of these states. The rate of internal conversion depended strongly on the energy separating the relevant states. The energy and quantum efficiency of fluorescence for fluorenone in crystalline form and in several polymeric matrices was measured as a function of pressure. The quantum yield, ranged from 0.001 at low pressure to a maximum of about 0.1 at high pressure in paraffinic plastics. Fluorescence quantum yields and phosphorescence quantum yields and lifetimes were measured for pyrazine (P) 2,6-dimethylpyrazine and tetramethylpyrazine (TMP) in PMMA over the pessure range 20-120 kbar. An additional emission, which is attributed to excimer fluorescence, was also observed for these samples and for crystalline pyrazine. The phosphorescence radiative lifetime for P and TMP was about 18 ms.

  16. Study on Chemical Constituents of Volatile Oils in Drug Pair of Frankincense and Myrrh by GC-MS%乳香、没药药对配伍挥发油成分的GC-MS分析

    Institute of Scientific and Technical Information of China (English)

    王艳艳; 王团结; 宿树兰; 段金廒; 付小环

    2011-01-01

    Objective To discuss the influence ot drug compatibility on the components ot the volatile oil in Frankincense and Myrrh. Methods GC-MS system was used to analyze the volatile oil in Frankincense,Myrrh and their combination. The effect of compatibility on the components and content of volatile oil was evaluated. Results The results of GC-MS showed that cadina-1 ( 10 ) ,4-diene, yl-2H-1-Benzopyran, 3,5,6,8 a-tetrahydro-2,5,5,8 a-tetramethyl-, trans- was detectable in Frankincense but was undetectable in the drag pair; Phenol,2-(1,2-dimethyl-2- cyclopenten-l-yl)-, acetate, Naphthalene, 1,2,3,4-tetrahydro-l,6-dimethyl-4 -(1-methylethyl)-,(1 S-cis)-, Azulen-2-ol, 1,4-dimethyl-7-(l-methylethyl)- was detactable in Myrrh but was undectable in the drug pair;1-ethenyl -1-methyl - 2,4-diisopropyl -cyclohexane, 1,2,3,4- tetrahydro-1-methyl -8-Isopropylnaphthalene was dectable in the drug pair but was undetectable in the two single drugs. Conclusion The compatibility of the drug pair has an effect on components and contents in the volatile oil of Frankincense and Myrrh.%目的 考察乳香、没药药对配伍对挥发油化学成分的影响.方法 采用气-质联用系统对乳香、没药药材以及药对配伍中的挥发油进行分析,评价配伍对挥发油成分及含量的影响.结果 采用GC-MS对乳香、没药药材和药对挥发油的成分进行分析比较,发现乳香挥发油中检出的trans-3,5,6,8 a-四氢-2,5,5,8a-四甲基-y1-2H-1-苯并吡喃、荜澄茄-1(10),4-二烯等成分和没药挥发油中检出的2-(1,2-二甲基-2-环戊烯-1-y1)乙酸苯酯、(1S-cis)-1,2,3,4-四氢-1,6-二甲基-4-(1-甲基乙基)-萘、1,4-二甲基-7-(1-甲基乙基)-Azulen-2-醇、(-)-匙叶桉油烯醇等成分在药对挥发油中未检出,而相对于单煎所得的挥发油,药对挥发油中新增成分有1-乙烯基-1-甲基-2,4-二异丙基-环己烷、1,2,3,4-四氢-1-甲基-8-异丙基萘等.结论 乳香、没药药对配伍对所提挥发油的成分和含量都有较大的影响.

  17. Selection of active spaces for multiconfigurational wavefunctions

    Energy Technology Data Exchange (ETDEWEB)

    Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch [Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland); Janowski, Tomasz; Pulay, Peter, E-mail: pulay@uark.edu [Department of Chemistry and Biochemistry, Fulbright College of Arts and Sciences, University of Arkansas, Fayetteville, Arkansas 72701 (United States)

    2015-06-28

    The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions

  18. Combined Coupled-Cluster and Many-body Perturbation Theories: Automated Derivation and Parallel Implementation

    Energy Technology Data Exchange (ETDEWEB)

    Hirata, So; Fan, Peng-Dong; Auer, Alexander A.; Nooijen, Marcel; Piecuch, Piotr

    2004-12-22

    Various approximations of combined coupled-cluster (CC) and many-body perturbation theories (MBPT) have been derived and implemented into parallel execution programs that take account of spin, spatial (real Abelian), and permutation symmetries within the spin-orbital formalisms for closed- and open-shell molecules. The models range from CCSD(T), CCSD[T], CCSD(2)T, CCSD(2)TQ, CCSDT(2)Q to the completely renormalized CCSD(T) and CCSD[T], where CCSD (CCSDT) is the CC with connected single and double (and triple) excitation operators and subscripted or parenthesized 2, T, and Q indicate the order of perturbation or the rank of connected excitation operators in the correction. The derivation and implementation have been semi-automated by the algebraic and symbolic manipulation program. The computer-synthesized subroutines generate the tensors with the highest rank in a block-wise manner so that they never need to be stored in their entirety, reusing the other pre-calculated intermediate tensors defined also prioritizing the memory optimization (subroutines for these are also computer synthesized). Consequently, the overall memory cost for the perturbation corrections of connected triple and quadruple excitation operators scales as O(n4) and O(n6), respectively (n is the number of orbitals). For systems with different multi-reference character in their wave functions, we found the order of accuracy is roughly CCSD < CR-CCSD(T) ? CCSD(2)T ? CCSD(T) < CCSD(2)TQ ? CCSDT < CCSDT(2)Q, whereas CR-CCSD(T) is effective for extreme cases of quasi-degeneracy (particularly for stretched single bonds) and the operation costs of CCSD(2)TQ and CCSDT(2)Q in the present implementations scale as rather steep O(n9). The perturbation correction part of the CCSD(T)/cc-pVDZ calculations for azulene exhibited a 45-fold speedup upon a 64-fold increase in the number of processors to 512 processors.

  19. [Preventive effects of troxipide on a newly developed model of acute gastric mucosal lesion (AGML) induced by ischemia/reperfusion plus ammonia in the rat].

    Science.gov (United States)

    Momo, K; Hoshina, K; Ishibashi, Y; Saito, T

    1994-10-01

    We have developed a unique rat AGML model produced by ischemia/reperfusion plus 0.2% ammonia (I/R.NH3), either treatment which would not induce mucosal injury when used alone. The effects of troxipide and other gastric mucosal defensive drugs were investigated with this I/R.NH3-induced AGML model and other AGML models in rats. The following results were obtained: 1) Like allopurinol, troxipide at 50-200 mg/kg, p.o. dose-dependently prevented I/R.NH3-induced development of AGML and also the ischemia/reperfusion-induced increase of gastric mucosal thiobarbituric acid (TBA)-reactive substances; 2) Troxipide at 10(-6)-10(-4) M, like allopurinol, inhibited concentration-dependently in vitro xanthine oxidase activity in gastric mucosal homogenates; 3) Troxipide at 50-200 mg/kg, p.o. inhibited AGMLs induced by bleeding plus 0.2% ammonia and by 1.0% ammonia alone; and 4) Troxipide and sofalcone were similar in preventing all AGMLs tested and also the increase of mucosal TBA-reactive substances, but somewhat differed from teprenone, cetraxate hydrochloride, azulene plus L-glutamine and sucralfate. These findings suggest that troxipide may inhibit I/R.NH3-induced AGML development by preventing generation of oxygen free radicals and by protecting against mucosal fragility due to reduced energy metabolism from poor blood flow and also against ammonia-induced disruption of the gastric mucosal barrier. Therefore, troxipide may be highly effective for various AGMLs with multifactor involvement.

  20. 2,3,7,8-TCDD-mediated toxicity in peripheral blood mononuclear cells is alleviated by the antioxidants present in Gelidiella acerosa: an in vitro study.

    Science.gov (United States)

    Kalaiselvan, Ilavarasi; Senthamarai, Muthumanikandan; Kasi, Pandima Devi

    2016-03-01

    Seaweeds have been used as a source of traditional medicine worldwide for the treatment of various ailments, mainly due to their ability to quench the free radicals. The present study aims at evaluating the protective effect of methanolic extract of Gelidiella acerosa, an edible red seaweed against 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD)-induced toxicity in peripheral blood mononuclear cells (PBMC). For evaluating the protective effect of G. acerosa, PBMC were divided into four groups: vehicle control, TCDD (10 nM), TCDD + G. acerosa (300 μg/ml), and G. acerosa alone treated. Scavenging of intracellular reactive oxygen species (ROS) induced by TCDD was assessed by the dichloro-dihydro-fluorescein diacetate (DCFH-DA) method. Alterations at macromolecular level were quantified through lipid peroxidation (LPO) level, protein carbonyl content (PCC) level, and comet assay. The cellular morphology upon TCDD toxicity and G. acerosa treatment was obtained by light microscopy and histopathological studies. The chemical composition present in the methanolic extract of G. acerosa was determined by gas chromatography-mass spectrometry (GC-MS) analysis. The results reveal that 10 nM TCDD caused significant (P TCDD treatment resulted in a significant increase in the production of ROS, LPO (114 ± 0.09), and PCC (15.13 ± 1.53) compared to the control, whereas co-treatment with G. acerosa significantly (P TCDD-induced genotoxicity and cell damage. GC-MS analysis showed the presence of n-hexadecanoic acid (retention time (RT) 13.15), cholesterol (RT 28.80), α-D-glucopyranose, 4-O-α-D-galactopyranosyl (RT 20.01), and azulene (RT 4.20). The findings suggest that G. acerosa has a strong protective ability against TCDD-induced cytotoxicity, oxidative stress, and DNA damage.

  1. Chemical composition, antimicrobial and antioxidant activities of the essential oil of Tibetan herbal medicine Dracocephalum heterophyllum Benth.

    Science.gov (United States)

    Zhang, Chunjiang; Li, Hongyu; Yun, Tian; Fu, Yonghong; Liu, Chunmei; Gong, Bu; Neng, Benjia

    2008-01-10

    The essential oil of Tibetan medicine Dracocephalum heterophyllum Benth was obtained by hydrodistillation with a 0.7% (v/w) yield. The chemical composition of the essential oil was analyzed by gas chromatography-mass spectral (GC-MS). Eighty-three compounds, constituting about 89.83% of the total oil, were identified. The main compound in the oil were Cineole (14.89%), trans-nerolido (7.10%), 1-m-ethyl-2-(1-methylethyl)-benzene (4.42%), Germacrene-D (4.84%), Decahydro-1,1,4,7-tetramethyl-4aH-cycloprop[e]azulen-4a-ol (4.94%), p-menth-1-en-4-ol,acetate (4.34%), 4-methyl-1-(1-methylethyl)-3-cyclohexen-1-ol (4.10%). The antimicrobial activity of the oil was evaluated against nine bacterial, one yeast, and three fungi. The antimicrobial test result showed that the essential oil strongly inhibited the growth of test microorganisms studied. The maximal inhibition zones and MIC values for bacterial, yeast and fungi strain were in the range of 18-25 mm and 0.039-0.156 mg mL(-1); *20 mm, and 0.156 mg mL(-1); 8-24 mm and 0.313-2.5 mg mL(-1); respectively. The antioxidant activity of the oil was determined by the malonyldialdehyde (MDA) test, measuring the MDA concentration in mouse liver cell microsomal after induced lipid peroxidation using FeSO(4) and ascorbic acid, The inhibition of lipid peroxidation was 59.3% with a concentration of 0.5 mg mL(-1). Result presented here may suggest that the essential oil of D. heterophyllum posses antimicrobial and antioxidant properties, and therefore, they can be one of new medicinal resources for antimicrobial agent and/or used as a natural preservative ingredient in food and cosmetics and pharmaceuticals industry.

  2. Predicting arene rate coefficients with respect to hydroxyl and other free radicals in the gas-phase: a simple and effective method using a single topological descriptor

    Directory of Open Access Journals (Sweden)

    M. R. McGillen

    2007-02-01

    Full Text Available The reactivity of aromatic compounds is of great relevance to pure and applied chemical disciplines, yet existing methods for estimating gas-phase rate coefficients for their reactions with free radicals lack accuracy and universality. Here a novel approach is taken, whereby strong relationships between rate coefficients of aromatic hydrocarbons and a Randić-type topological index are investigated, optimized and developed into a method which requires no specialist software or computing power.

    Measured gas-phase rate coefficients for the reaction of aromatic hydrocarbons with OH radicals were correlated with a calculated Randić-type index, and optimized by including a term for side chain length. Although this method is exclusively for use with hydrocarbons, it is more diverse than any single existing methodology since it incorporates alkenylbenzenes into correlations, and can be extended towards other radical species such as O(3P (and tentatively NO3, H and Cl. A comparison (with species common to both techniques is made between the topological approach advocated here and a popular approach based on electrophilic subsituent constants, where it compares favourably.

    A modelling study was carried out to assess the impact of using estimated rate coefficients as opposed to measured data in an atmospheric model. The difference in model output was negligible for a range of NOx concentrations, which implies that this method has utility in complex chemical models.

    Strong relationships (e.g.~for OH, R2 = 0.96 between seemingly diverse compounds including benzene, multisubstituted benzenes with saturated, unsaturated, aliphatic and cyclic substitutions and the nonbenzenoid aromatic, azulene suggests that the Randić-type index presented here represents a new and effective way of describing aromatic reactivity, based on a quantitative structure-activity relationship (QSAR.

  3. Predicting arene rate coefficients with respect to hydroxyl and other free radicals in the gas-phase: a simple and effective method using a single topological descriptor

    Directory of Open Access Journals (Sweden)

    M. R. McGillen

    2007-07-01

    Full Text Available The reactivity of aromatic compounds is of great relevance to pure and applied chemical disciplines, yet existing methods for estimating gas-phase rate coefficients for their reactions with free radicals lack accuracy and universality. Here a novel approach is taken, whereby strong relationships between rate coefficients of aromatic hydrocarbons and a Randić-type topological index are investigated, optimized and developed into a method which requires no specialist software or computing power.

    Measured gas-phase rate coefficients for the reaction of aromatic hydrocarbons with OH radicals were correlated with a calculated Randić-type index, and optimized by including a term for side chain length. Although this method is exclusively for use with hydrocarbons, it is more diverse than any single existing methodology since it incorporates alkenylbenzenes into correlations, and can be extended towards other radical species such as O(3P (and tentatively NO3, H and Cl. A comparison (with species common to both techniques is made between the topological approach advocated here and a popular approach based on electrophilic subsituent constants, where it compares favourably.

    A modelling study was carried out to assess the impact of using estimated rate coefficients as opposed to measured data in an atmospheric model. The difference in model output was negligible for a range of NOx concentrations, which implies that this method has utility in complex chemical models.

    Strong relationships (e.g. for OH, R2=0.96 between seemingly diverse compounds including benzene, multisubstituted benzenes with saturated, unsaturated, aliphatic and cyclic substitutions and the nonbenzenoid aromatic, azulene suggests that the Randić-type index presented here represents a new and effective way of describing aromatic reactivity, based on a quantitative structure-activity relationship (QSAR.

  4. Identificação de espécies da família Asteraceae, revisão sobre usos e triagem fitoquímica do gênero Eremanthus da Reserva Boqueirão, Ingaí-MG Asteraceae species identification, use revision and phytochemical screening of Eremanthus genus in Boqueirão Ecological Reserve, Ingaí - Minas Gerais State, Brazil

    Directory of Open Access Journals (Sweden)

    A.O. Ribeiro

    2010-12-01

    humans. The phytochemical screening of the hydroalcoholic extracts indicated the presence of reducing sugars, carbohydrates, amino acids, tannins, flavonoids, glycosides cardiotonics, carotenoids, steroids and triterpenoids, depsides and depsidones, coumarin derivatives, soapy saponins, alkaloids, purines, polysaccharides and anthraquinones. On the other hand, organic acids, catechins, sesquiterpene lactones and azulenes were not detected.

  5. Photodegradation mechanisms of 1-nitropyrene, an environmental pollutant: the effect of organic solvents, water, oxygen, phenols, and polycyclic aromatics on the destruction and product yields.

    Science.gov (United States)

    García-Berríos, Zulma I; Arce, Rafael

    2012-04-12

    This work describes studies of the photodegradation mechanism of 1-nitropyrene (1-NO(2)Py) in a chemical model system consisting of an organic solvent and known constituents of an aerosol particle. Photoproducts such as 1-hydroxypyrene (1-OHPy), 1-hydroxy-x-nitropyrenes (1-OH-x-NO(2)Py), 1-nitrosopyrene, and 1,6- and 1,8-pyrenediones were identified by high-performance liquid chromatography (HPLC) and HPLC/mass spectrometry (HPLC/MS) techniques, and their quantum yields show a significant dependence on the type of solvent. The photodegradation quantum yield of 1-NO(2)Py, φ((-1-NO2Py)), was larger in toluene, benzene, and polar protic solvents (10(-3)) in comparison with nonpolar and polar aprotic solvents, where the yield is on the order of 10(-4). In solvents with an abstractable hydrogen atom, the products formed in higher yields were 1-OHPy and 1-OH-x-NO(2)Py. These represent 60-80% of the photodestruction yield and result from abstraction and recombination reactions of the pyrenoxy radical, an intermediate postulated to be formed as a result of a nitro-nitrite rearrangement in nitroaromatics. The small O(2) effect in the photodegradation yield and the quenching experiments with azulene demonstrate the small contribution of the (3)(π,π*) state in the 1-NO(2)Py photoreaction. The nitrosopyrene product was not observed under these conditions, demonstrating the participation of the (3)(π,π*) state in its formation. In the presence various phenol aerosol constituents, the photodegradation yield increased by 10-fold in all solvents. This effect is partly ascribed to the reaction of the (3)(π,π*) state with the phenol. The effect of water resulted in the reduction of the 1-NO(2)Py photodegradation yield and of its photoproducts. The phototodegradation of 1-NO(2)Py was also studied in a viscous solvent, hexadecane, and it was determined that this medium does not inhibit its photodecay.

  6. 顶空萃取-气相色谱-质谱法测定一种儿童专用防痱止痒水的挥发性成分%Analysis of Volatile Flavor Components in One Type of Remove Philippine and Itching Water by Headspace Extraction-GC/MS

    Institute of Scientific and Technical Information of China (English)

    李红; 熊爽; 田福林; 赵海波

    2011-01-01

    采用顶空萃取-气相色谱/质谱法分析鉴定防痱止痒水的挥发性成分。结果表明:共检测出35种挥发性成分,主要成分为乙醇和酞酸二乙酯,其它成分主要包括醇、烯、酯、甘菊环等。检出的物质中,α-蒎烯、β-蒎烯、莰烯、桉叶醇、樟脑、α-萜品醇、龙脑、醋酸异龙脑酯、石竹烯为野菊花挥发油的有效成分;苯甲酸甲酯、苯甲酸苄酯、丁香酚为金银花挥发油的有效成分;广藿香醇为广藿香提取物的主要成分。α-蒎烯、β-月桂烯、β-蒎烯、莰烯、薄荷醇、丁香酚等成分都具有较强的驱避蚊虫的作用。%The volatile components in one type of remove philippine and itching water were analyzed by headspace extraction-gas chromatography-mass spectrometry(HS-GC/MS).The results showed that HS-GC/MS is effective in the analysis of remove philippine and itching water.35 components are separated and identified.The main components are ethyl alcohol and diethyl phthalate acid,the others are alcohols,terpenes,esters and azulenes.alpha.-Pinene,beta.-pinene,camphene,eucalyptol,camphor,p-menth-1-en-8-ol,borneol,isobornyl acetate,caryophyllene are the effective components of the volatile oil in chrysanthemum indicum L.Benzoic acid methyl ester,benzyl benzoate,eugenol are the effective components of the volatile oil in flos lonicerae.Patchouli alcohol is the effective components of the volatile oil in pogostemon cablin(blanco) benth.alpha.-Pinene,beta.-myrcene,beta.-pinene,camphene,menthol,eugenol are all effictive repellent.

  7. 新疆云杉枝条及针叶挥发性化合物固相微萃取GC-MS分析%Analysis of Volatile Compound in Branch and Needle of Picea obovata by SPME-GC-MS

    Institute of Scientific and Technical Information of China (English)

    赵薇; 史睿杰; 谢寿安; 吕淑杰; 宋晓斌; 郭新荣

    2011-01-01

    采用固相微萃取技术,提取新疆云杉(Picea obovata Ledeb.)枝条及针叶的挥发性物质,利用气相色谱-质谱联用技术(GC-MS)进行鉴定.结果表明,新疆云杉枝条及针叶的主要挥发性物质为萜烯类化合物.其中枝条挥发物中含有44种化合物,主要包括α-蒎烯(44.97%,m/m,下同)、莰烯(17.44%)、石竹烯(8.98%)、D-柠檬烯(7.35%)、α-水芹烯(4.72%)、醇类化合物(6.42%)等,以及少量的芳香烃类化合物、奠、茚、烯烃和烷烃类化合物.针叶挥发物中含有47种化合物,主要包括1 R-α-蒎烯(34.31%)、莰烯(22.72%)、酯类化合物(7.68%)、萘类化合物(5.48%)、茨醇(3.78%)以及少量的芳香烃类化合物、蒽、烯烃和烷烃类化合物.%Volatile compounds from branch and leaf of Picea obovata were extracted by solid phase micro extraction. Their constituents were analyzed by gas chromatography-mass spectrometry (GC-MS). The results showed that terpenoid compounds were the main volatile compounds in branch and needle of Picea obovata. Forty-four kinds of volatile compounds were found in branch, including α-pinene (44.97%, m/m, the same below), camphene (17.44%), carypohyllene (8.98%), D-limonene (7.35%), a- phellandrene (4.72%), alcohol compounds (6.42%), etc., and a small number of aromatic compound, such as azulene, indene, olefin and alkane. Forty-seven kinds of volatile compounds were found in the needle, the main compounds were Lr-a-pinene (34.31%), camphene (22.72%), ester compounds (7.68%), naphthalene compounds (5.48%), borneol (3.78%), etc., and a small number of aromatic compound, anthracene, olefin and alkane.

  8. Tunable THz Generation by the Interaction of a Super-luminous Laser Pulse with Biased Semiconductor Plasma

    Science.gov (United States)

    Papadopoulos, K.; Zigler, A.

    2006-01-01

    interaction results in the emission of an electromagnetic wave at the plasma frequency of the ionization front. The device resembles the well-known DARC plasma device with two significant differences. First, the frozen wave is on a semiconductor crystal and not on a gas (Azulene Vapor). Second, the ionizing front is super-luminous. These differences result in a device with superior tunability, efficiency, compactness and flexibility. The paper concludes with examples of THz imaging using the MPCA.

  9. Exposure to mutagenic airborne particulate in a rubber manufacturing plant.

    Science.gov (United States)

    Fracasso, M E; Franceschetti, P; Mossini, E; Tieghi, S; Perbellini, L; Romeo, L

    1999-04-26

    Epidemiological studies conducted in the 1980s revealed that people working in the rubber manufacturing industry had an increased risk of cancer. Even now, workers employed in rubber processing are still at risk despite the measures adopted to improve their working conditions. The aim of the study was to evaluate the presence of a genotoxic risk in a rubber industry and to verify whether or not it was possible to locate the most dangerous position among the different rubber-working processes. The mutagenic activity of airborne particulate was evaluated in samples collected in the mixing department of a rubber manufacturing plant. Ambient air samples were taken over 3-h period in two stable positions near the mixing (Banbury mixer) and calendering areas. Personal air samples were taken over 2-h period during a normal workday from five workers employed in different rubber processing operations (mixing, weighing, calendering, compounding and extruding). The mutagenic activity of the air samples was determined by plate incorporation assay using Salmonella typhimurium strains (TA 98, TA 98NR, TA 100, YG 1021) with and without metabolic activation. Polycyclic aromatic hydrocarbon (PAH) concentrations were determined by high-performance liquid chromatography (HPLC); the presence of other presumable contaminants were carried out by gas chromatography-mass spectrometry (GC-MS). The results showed substantial direct and indirect frameshift mutagenicity in both ambient and personal samples. No mutagenic activity was present in S. typhimurium TA 100, except in the personal sample from a worker employed on the Banbury mixer. HPLC analysis revealed very low concentrations of PAHs. GC-MS analysis showed the presence of compounds such as azulene derivative, 1,2-dihydro-2,2,4-trimethylquinoline, N-methyl N-phenylbenzenamine, diphenylamine, bis(2-ethylhexyl)phthalate and bis(methyl-propyl)phthalate. We conclude that the high levels of mutagenic activity in ambiental and personal

  10. In Vitro Antibacterial, Antifungal and Phytochemical Analysis of Methanolic Extract of Fruit Cassia Fistula

    Directory of Open Access Journals (Sweden)

    Mohanad Jawad Kadhim

    2016-06-01

    Full Text Available The identification of phytochemical compounds is based on the peak area, retention time molecular weight, molecular formula, MS Fragment- ions and Pharmacological actions. GC-MS analysis of Cassia fistula revealed the presence of the Oxacyclododecan-2-one, Imidazole ,2-amino-5-[(2-carboxyvinyl], D-Glucose , 6-O-α-D-galactopyranosyl, 2-Nonanone, Eicosanoic acid , phenylmethyl ester, Phenol , 4-(2-propenyl, Eugenol, Caryophyllene, ß-copaene, Azulene,1,2,3,3a,4,5,6,7-octahydro-1,4-dimethyl-7-(1-methylethenyl, α-acorenol, Spiro[5.5]undec-8-en-1-one, Isoaromadendrene epoxide, Tetraacetyl-d-xylonic nitrile , Benzyl Benzoate, N-Isobutyl-(2E,4Z,8Z,10E-dodecatetraenamide, Phenethylamine , 3-benzyloxy-2-fluoro-ß-hydroxy, 4a-Hydroxy-4-nitroperhydronaphthalen-1-one, Dasycarpidan -1-methanol, acetate (ester, Propanoic acid , 2-(3-acetoxy-4,4,14-trimethylandrost-8-en-17-yl, Carda-4,20(22-dienolide,3-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl, Cis-13-Eicosenoic acid , 16-Nitrobicyclo[10.4.0]hexadecane-1-ol-13-one, Strychane ,1-acetyl-20α-hydroxy-16-methylene, 2,4,6-Decatohols, Ethers, Carboxlic arienoic acid , 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydro, Vitamin E and Glycine ,N-[(3α,5ß,12α-3,12-dihydroxy-24-oxocholan-24-yl]. The FTIR analysis of Cassia fistula leaves proved the presence of Alkenes, Aliphatic fluoro compounds, Alccids, Esters, Nitro Compounds, Alkanes, Alcohols and Phenol. Cassia fistula was highly active against Aspergillus terreus (6.99±0.29. Methanolic extract of bioactive compounds of Cassia fistula was assayed for in vitro antibacterial activity against eleven pathogenic bacteria by using the diffusion method in agar. The zone of inhibition were compared with different standard antibiotics. The diameters of inhibition zones ranged from 1.00±0.05 to 6.02±0.23 mm for all treatments.

  11. Diverse Natural Products from Dichlorocyclobutanones: An Evolutionary Tale.

    Science.gov (United States)

    Deprés, Jean-Pierre; Delair, Philippe; Poisson, Jean-François; Kanazawa, Alice; Greene, Andrew E

    2016-02-16

    11-Nor PGE2 was prepared in our laboratory several years ago and used to obtain the corresponding ring-expanded γ-butyrolactam, γ-butyrolactone, and cyclopentanone derivatives. The conversion of a cyclobutanone into a cyclopentanone had relatively little precedent and merited further study. It was soon found that the presence of a single chlorine adjacent to the carbonyl not only greatly accelerated the reaction with ethereal diazomethane, but also substantially enhanced its regioselectivity; not surprisingly, a second chlorine further increased both. The confluence of this finding and the discovery by Krepski and Hassner that the presence of phosphorus oxychloride significantly improved the Zn-mediated dehalogenation procedure for the preparation of α,α-dichlorocyclobutanones from olefins provided the starting point for decades' worth of exciting adventures in natural product synthesis. A wide variety of naturally occurring 5-membered carbocycles (e.g., hirsutanes, cuparenones, bakkanes, guaianolides, azulenes) could thus be prepared by using dichloroketene-olefin cycloaddition, followed by regioselective one-carbon ring expansion with diazomethane. Importantly, it was also found that natural γ-butyrolactones (e.g., β-oxygenated γ-butyrolactones, lactone fatty acids) could be secured through regioselective Baeyer-Villiger oxidation of cycloadducts with m-CPBA and that naturally occurring γ-butyrolactam derivatives (e.g., amino acids, pyrrolidines, pyrrolizidines, indolizidines) could be efficiently obtained by regioselective Beckmann ring expansion of the adducts with O-(mesitylenesulfonyl)hydroxylamine (Tamura's reagent). These 5-membered carbocycles, γ-butyrolactones, and γ-butyrolactam derivatives were generally secured in enantiopure form through the use of either intrinsically chiral olefins or olefins bearing Stericol, a highly effective chiral auxiliary developed specifically for this "three-atom olefin annelation" approach. In addition

  12. An analysis of volatile components in‘Guanyinlü ’ litchi by headspace solid-phase microextraction with GC-MS%‘观音绿’荔枝香气成分的顶空固相微萃取GC-MS分析

    Institute of Scientific and Technical Information of China (English)

    马锞; 谷超; 尹君乐; 胡锐清; 罗诗; 王泽槐; 李建国

    2015-01-01

    Objective]The volatile components from ‘Guanyinlü’ litchi fruit were detected .[Method]Qualitative and quantitative analyses were carried out using headspace solid-phase microextraction ( HS SPME) and gas chromatography-mass spectrometry(GC-MS).[Result and conclusion]A total of 66 vol-atile components were detected in ripe ‘Guanyinlü’ litchi fruits, including 20 alkenes, 11 esters, 11 al-cohols, 3 ketones, 6 alkanes, 4 aldehydes, 2 aromatic compounds and 10 others, among which the major components were D-limonene;2-buten-1-ol, 3-methyl;cyclohexene, 1-methyl-4-(1-methyle thylidene);β-myrcene;ethyl acetate;2-buten-1-ol, 3-methyl-, acetate;2,6-octadien-1-ol,3,7-dimethyl-,( Z);3-methyl-3-buten-1-ol;1-octen-3-ol;azulene, 1,2,3,5,6,7,8,8a-octahydro-1, 4-dimethyl-7-(1-methyle-thenyl)-, [1S-(1α,7α,8aβ)]-.The quality of ‘Guanyinlü’ litchi might be related to the presence and relative content of the alkene of aroma components .%目的探明‘观音绿’荔枝的香气成分。方法采用顶空固相微萃取法( Headspace solid-phase microextraction , HS SPME)和气-质联用( GC-MS)技术对‘观音绿’荔枝的香气物质进行定性和定量分析。结果和结论在‘观音绿’成熟荔枝果实中共检出66种化合物,其中:烯类20种,醇类11种,酯类11种,酮类3种,烃类6种,醛类4种,芳香族化合物2种,其他化合物10种。‘观音绿’荔枝的主要香气成分是柠檬烯、甲基丁烯醇、萜品油烯、月桂烯、乙酸乙酯、梨醇酯、橙花醇、3-甲基-3-丁烯-1-醇、1-辛烯-3-醇、δ-愈创木烯等。‘观音绿’荔枝品质特优可能与其香气成分中烯类的种类和相对含量有关。

  13. Antibacterial effect of ginger (Zingiber officinale roscoe and bioactive chemical analysis using Gas chromatography mass spectrum

    Directory of Open Access Journals (Sweden)

    Hasanain Khaleel Shareef

    2016-05-01

    Full Text Available The objectives of this research was to determine the chemical composition of roscoe extract from methanol and evaluation of antibacterial activity. The phytochemical compound screened by GC-MS method. Forty eight bioactive phytochemical compounds were identified in the methanolic extract of Zingiber officinale. The identification of phytochemical compounds is based on the peak area, retention time molecular weight, molecular formula, MS Fragment-ions and pharmacological actions. GC-MS analysis of Zingiber officinale revealed the existence of the Octanal, 2-Naphthalenamine,1,2,4a,5,6,7,8,8a-octahydro-4a-methyl, 1-(Cyclopropyl-nitro-methyl-cyclopentanol, Endo-Borneol, Decanal, 1,2-15,16-Diepoxyhexadecane, Propanal,2-methyl-3-phenyl, Benzeneacetic acid ,4-(1H-1,2,3,4-tetrazol-1-yl, Ascaridole epoxide, 2-Methoxy-4-vinylphenol, 6-epi-shyobunol, Phenol,2-methoxy-5-(1-propenyl-,E, Alfa.-Copaene, 8-Isopropenyl-1,5-dimethyl-cyclodeca-1,5-diene, Bicyclo[3.1.0]hexane-6-methanol,2-hydroxy-1,4,4-trimethyl, 7-epi-cis-sesquisabinene hydrate, Alloaromadendrene, Benzene,1-(1,5-dimethyl-4-hexenyl-4-methyl, 1,3-Cyclohexadiene ,5-(1,5-dimethyl-4-hexenyl-2methyl-,[S-(R*,S*], Aromadendrene oxide, 1,6,10-Dodecatrien-3-ol,3,7,11-trimethyl-,(E, 4-((1H-3-Hydroxy-1-propenyl-2-methoxyphenol, Butan-2-one,4-(3-hydroxy-2-methoxyphenyl, Longipinocarveol,trans, Cholestan-3-ol,2-methylene-,(3ß,5α-, Bicyclo[4.4.0]dec-2-ene-4-ol,2-methyl-9-(prop-1-en-3-ol-2-yl-, Corymbolone, Estra-1,3,5(10-trien-17ß-ol, 1-Heptatriacotanol, Fenretinide, Folic acid, Spiro[4.5]decan-7-one,1,8-dimethyl-8,9-epoxy-4-isopropyl-, 7H-6,9a-Methano-4H-cyclopenta[9,10] cyclopropa[5,6]cyclodeca[1, Gingerol, 1b,4a-Epoxy-2H-cyclopenta[3,4]cyclopropa [8,9]cycloundec[1,2-b]o, Cyclopropa[5,6]-A-nor-5α-androstane-3,7-dione,3´,6ß-dihydro-17ß-h, Olean-12-ene-3,15,16,21,22,28-hexol,(3ß,15α,16α,21ß,22α-, Benz[e]azulen-3(3aH-one,4,6a,7,8,9,10,10a,10b-octahydro-3a,8,1, Naphthalene, decahydro-1-pentadecyl-, 13

  14. Chemical components of essential oils from Ocimum basilicum ‘Green’, O. basilicum ‘Lettuce’ and O. basilicum var. majus%绿罗勒、莴苣罗勒和大叶罗勒的精油成分分析

    Institute of Scientific and Technical Information of China (English)

    宋佳昱; 谢琳; 张玄兵

    2016-01-01

    Ocimum basilicum containing nearly 60 species widely distributes all over the world, and many of which are im-portant horticultural plants. At present, there are quite a few researches attempt to survey diverse applications of these plants,but few researches focused on studying these three basil varieties (O. basilicum‘Green’,O. basilicum‘Lettuce’ and O. basilicum var. majus). In this study, the essential oils of O. basilicum‘Green’,O. basilicum‘Lettuce’ and O. basilicum var. majus were obtained by hydrodistillation from fresh leaves, which were extracted by solid-phase micro-extraction (SPME) method and gas chromatrography-mass spectrometry (GC-MS) was used to detect the composition of essential oil. The results showed that 40,26 and 36 kinds of fragrant elements were detected from O. basilicum‘Green’,O. basilicum‘Lettuce’ and O. basilicum var. majus, respectively. The basic fragrant components in O. basilicum‘Green’ and O. basili-cum‘Lettuce’ and O. basilicum var. majus were 3,7-dimethyl-1,6-Octadien-3-ol and 1,2,3,4,5,6,7,8-8-octahydro-1,4-dimethyl-7-(1-methylethyl)-[1S-(1à,2α,4α)]-Azulene and Elemene. The basic fragrant components in O. basilicum‘Green’ and O. basilicum var. majus were 3,7-dimethyl-1,6-Octadien-3-ol,O. basilicum ‘Lettuce’ was eucalyptol. The study would provide reference basis for development and utilization of germplasm resources of O. basilicum.%该研究采用固相微萃取法( SPEM)和气相色谱-质谱联用技术( GC-MS),分析绿罗勒、莴苣罗勒和大叶罗勒精油的化学成分。结果表明:从绿罗勒( Ocimum basilicum‘Green’)中鉴定出40种化学成分;从莴苣罗勒( O. basilicum ‘Lettuce’)中鉴定出26个化学成分;从大叶罗勒( O. basilicum var. majus)中鉴定出36个化学成分。绿罗勒、莴苣罗勒和大叶罗勒精油中共有的香味物质为芳樟醇、[1S-(1à,4à,7à)]-1,2,3,4,5,6,7,8-八氢-1,4-二甲基-7-(1-甲基乙烯基)-甘菊环

  15. Analysis of Volatile Compositions in Leaves of Cortex Magnoliae Officinalis by GC -MS and Chemometrics Methods%GC-MS联用技术结合化学计量学方法分析厚朴叶挥发油成分

    Institute of Scientific and Technical Information of China (English)

    蒋军辉; 徐小娜; 杨慧仙; 陈云生; 谭琰

    2012-01-01

    利用水蒸气蒸馏法提取湖南产厚朴叶的挥发油成分,采用GC - MS联用技术结合化学计量学方法(直观推导式演进特征投影法和选择性离子法)进行分析,同时结合程序升温保留指数辅助定性.结果共鉴定出54种化合物,占挥发油总量的84.95%.主要化学成分为α-、β-和γ-桉油醇,含量分别为13.109%、28.21%和14.67%.此外,含量较高的化合物还有α-蒎烯(2.96%)、芳樟醇(1.71%)、丹皮酚(1.88%)、石竹烯(2.04%)、佛术烯(3.60%)、α-瑟林烯(3.84%)和[ 1AR-(1Aα,4α,4Aβ,7Bα)]-1A,2,3,4,4A,5,6,7B-八氢化-1,1,4,7-四甲基-1H-环丙烯并[E]奥(1.34%).研究表明,将化学计量学方法用于中药挥发油成分的分析可提高定性分析的准确性.所得结果可为厚朴药植物资源的开发利用提供依据.%Volatile components of Cortex Magnoliae Officinalis leaves from Hunan were extracted by steam distillation and analyzed by gas chromatography - mass spectromelry combined with chemomet-rics methods, namely heuristic evolving latent projections and selective ion analysis. Temperature-programmed retention indices were used to improve the reliability of qualitative analysis. Total 54 compounds were identified, accounting for 84. 95% of the total content of volatile ingredients of the studied sample. The major constituents are alpha-, beta- and gamma-eudesmol, which account for 13. 10% , 28. 21% and 14.67% , respectively. In addition, there are seven compounds with rela-tively high contents, e. g. alpha-pinene (2. 96% ), linalool( 1. 71% ) , paeonol ( 1. 88% ) , caryo-phyllene(2. 04% ), eremophilene (3. 60% ), alpha-selinene(3. 84% ) and 1 , 1, 4, 7-tetrameth-yl-lA, 2, 3, 4, 4A, 5, 6, 7B-octahydro-lH-cyclopropa[ E]azulene( 1. 34% ). The results indi-cated that employing chemometric methods in the analysis of the volatile chemical components in Chi-nese traditional medicines can greatly enhance the accuracy of qualitative analysis. The results