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41.
Maciej Bujak Jacek Zaleski Victor Prezhdo Boris Uspenskiy 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o76-o77
The title molecule, C11H12O3, is almost planar, with an average deviation of the C and O atoms from the least‐squares plane of 0.146 (4) Å. The geometry about the C=C bond is trans. The phenyl ring and –COOCH3 group are twisted with respect to the double bond by 9.3 (3) and 5.6 (5)°, respectively. The endocyclic angle at the junction of the propenoate group and the phenyl ring is decreased from 120° by 2.6 (2)°, whereas two neighbouring angles around the ring are increased by 2.3 (2) and 0.9 (2)°. This is probably associated with the charge‐transfer interaction of the phenyl ring and –COOCH3 group through the C=C double bond. The molecules are joined together through C—H?O hydrogen bonds between the methoxy and ester groups to form characteristic zigzag chains extended along the c axis. 相似文献
42.
Sampling and sample-preparation strategies based on solid-phase microextraction for analysis of indoor air 总被引:3,自引:0,他引:3
Applications of solid-phase microextraction (SPME) to the sampling and analysis of volatile organic compounds in indoor air are reviewed, including a summary of quantification methods, coatings, compounds, concentrations, sampling locations and times, and detection limits. Strategies for on-site and off-site sampling and analysis, advantages and challenges associated with SPME for air sampling are discussed. 相似文献
43.
Formation of H-phosphonothioate diesters via condensation of H-phosphonate monoesters with a hydroxylic component in the presence of various coupling agents and possible side reactions that may accompany this process were studied using (31)P NMR spectroscopy. Optimal reaction conditions, which eliminate or significantly suppress the side reactions, have been designed and assessed in syntheses of dinucleoside H-phosphonothioate diesters. 相似文献
44.
Jacek Kozioł 《Monatshefte für Chemie / Chemical Monthly》1991,122(1-2):47-50
Summary Stability constants and enthalpies of formation were determined forEDA complexes of 2,4,6-trinitropyridine-1-oxide (TNPO) with some pyridine bases. Energies of transition,hv
CT
, calculated by the SCF MO CI-1 PPP method fit well the corresponding experimental data. Based on these results, geometries for the systems under study are proposed.
Spektroskopische und theoretische Untersuchung von molekularen Komplexen des 2,4,6-Trinitropyridin-1-oxids mit einigen Pyridinderivaten
Zusammenfassung Es wurden Stabilitätskonstanten und Bildungsenthalpiewerte einigerEDA-Komplexe von 2,4,6-Trinitropyridin-1-oxid mit ausgewählten Pyridinbasen bestimmt. Dabei wurde eine gute Übereinstimnmung zwischen den Anregungsenergienhv CT aus den UV-VIS-Spektren und den mit der SCF-MO-CI-1 PPP-Methode errechneten Werten gefunden. Es werden für die untersuchten Komplexe entsprechende Strukturen vorgeschlagen.相似文献
45.
46.
Andr Müller Walter Keller-Schierlein Jacek Bielecki Gabriele Rak Joachim Stümpfel Hans Zhner 《Helvetica chimica acta》1986,69(8):1829-1832
(2S, 3R, 4R, 6R)-2,3,4-Trihydroxy-6-methylcyclohexanone from Two Strains of Actinomycetes A tetrazolium-blue positive compound was isolated from two strains of acinomycetes. Its constitution and relative configuration 1 were determined by spectroscopic methods, and the absolute configuration by degradation to (+)-(R)-methylsuccinic acid. 相似文献
47.
Gawroński J Grycz P Kwit M Rychlewska U 《Chemistry (Weinheim an der Bergstrasse, Germany)》2002,8(18):4210-4215
The absolute configuration and the conformation of 9,10-trans-disubstituted 9,10-dihydrophenanthrenes, known chiral metabolites of phenanthrene-9,10-oxide, have been determined by circular dichroism. The absolute configuration assignment is based on the sign of the long-wavelength Cotton effect (A-band), which is conformation invariant and originates from benzylic chirality. This provides a new interpretation of the Mislow biphenyl-helicity rule for the case of the 9,10-dihydrophenanthrene chromophore. The sign of the B-band Cotton effect reflects the conformation of the biphenyl chromophore in 9,10-dihydrophenanthrenes. It is shown that the origin of chiroptical properties of 9,10-dihydrophenanthrenes is closely related to those of 5,6-trans-disubstituted 1,3-cyclohexadienes. 相似文献
48.
Gulzari L. Malli Jacek Styszynski Alberico B. F. Da Silva 《International journal of quantum chemistry》1995,55(3):213-225
Ab initio accurate all-electron relativistic molecular orbital Dirac–Fock self-consistent field calculations are reported for the linear symmetric XeF2 molecule at various internuclear distances with our recently developed relativistic universal Gaussian basis set. The nonrelativistic limit Hartree–Fock calculations were also performed for XeF2 at various internuclear distances. The relativistic correction to the electronic energy of XeF2 was calculated as ~ ?215 hartrees (?5850 eV) by using the Dirac–Fock method. The dominant magnetic part of the Breit interaction correction to the nonrelativistic interelectron Coulomb repulsion was included in our calculations by both the Dirac–Fock–Breit self-consistent field and perturbation methods. The calculated Breit correction is ~6.5 hartrees (177 eV) for XeF2. The relativistic Dirac–Fock as well as the nonrelativistic HF wave functions predict XeF2 to be unbound, due to neglect of electron correlation effects. These effects were incorporated for XeF2 by using various ab initio post Hartree–Fock methods. The calculated dissociation energy obtained using the MP 2(full) method with our extensive basis set of 313 primitive Gaussians that included d and f polarization functions on Xe and F is 2.77 eV, whereas the experimental dissociation energy is 2.78 eV. The calculated correlation energy is ~ ?2 hartrees (?54 eV) at the predicted internuclear distance of 1.986 Å, which is in excellent agreement with the experimental Xe—F distance of 1.979 Å in XeF2. In summary, electron correlation effects must be included in accurate ab initio calculations since it has been shown here that their inclusion is crucial for obtaining theoretical dissociation energy (De) close to experimental value for XeF2. Furthermore, relativistic effects have been shown to make an extremely significant contribution to the total energy and orbital binding energies of XeF2. © 1995 John Wiley & Sons, Inc. 相似文献
49.
Marcin Marczak Lidia Wolska Wojciech Chrzanowski Jacek Namieśnik 《Mikrochimica acta》2006,155(3-4):331-348
Volatile organic compounds (VOCs), due to their toxicity and persistence in the environment, are particularly important pollutants.
Some of these compounds are mutagens, teratogens or carcinogens, while others are responsible for the degradation of organoleptic
parameters such as taste and odour of water. This review focuses on a number of key procedural steps in the analysis of volatile
organic compounds (VOCs) in water samples. A wide spectrum of techniques for the isolation and preconcentration of the aforementioned
pollutants for trace organic analysis by gas chromatography are presented and discussed. The advantages and disadvantages
of these techniques are discussed and novel developments are also taken into consideration. 相似文献
50.
We determine explicitly all geometrical operators transforming a linear connection on a vector bundle :EM and a classical linear connection on the base manifoldM into a classical linear connection on the total spaceE. 相似文献