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  • 1
    Electronic Resource
    Electronic Resource
    The effect of correlation energy (MP2) on computed vibrational frequencies (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1127-1137 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The IR frequencies of cyclopropene and methylenecyclopropene were computed with inclusion of correlation (MP2/6-31G*). These along with those of ethylene obtained earlier by Pople were compared with SCF results (DZ + P). It was found that the MP2 frequencies agreed better with experiment, but that the order of the bands remained the same as those computed without correlation.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290511
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  • 2
    Electronic Resource
    Electronic Resource
    HCl-Abspaltung aus Ethansulfenylchlorid und Chlordimethylsulfid (1991)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 124 (1991), S. 2609-2612 
    Details
    ISSN: 0009-2940
    Keywords: Matrix isolation ; Elimination of HCl, photochemically ; Flash pyrolysis ; Calculations, ab initio ; Photochemistry ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: HCl Elimination from Ethanesulfenyl Chloride and Chlorodimethyl SulfideThioacetaldehyde (5) is prepared by matrix photolysis of ethanesulfenyl chloride (3) or thiirane (4) and by flash pyrolysis of allyl ethyl sulfide (6). Matrix irradiation of 3 or 5 with 222-nm light results in a dehydrogenation, and a mixture of thiirene (7), ethynethiol (8), and thioketene (9) is formed. Flash pyrolysis of chlorodimethyl sulfide (1) yields ethenethiol (11) together with thiirane (4), whereas ethanesulfenyl chloride (2) gives ethene under the same conditions. The identification of thioacetaldehyde (5) is based on the comparison between the experimental and calculated IR spectra.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19911241134
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  • 3
    Electronic Resource
    Electronic Resource
    Blausäure-N-methylid: Darstellung, spektroskopische Eigenschaften und seine Beziehung zu anderen C2H3N-IsomerenHerrn Prof. Hans Bock zum 65. Geburtstag gewidmet. (1993)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 126 (1993), S. 2337-2352 
    Details
    ISSN: 0009-2940
    Keywords: Matrix isolation ; Calculations, ab initio ; Flash pyrolysis ; Photochemistry ; Hydrogen cyanide N-methylide ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hydrogen Cyanide N-Methylide: Preparation, Spectroscopic Identification, and Its Relationship to Other C2H3N IsomersWith the intention of isolating 1H-azirene (8) we studied several precursors which should offer an entry into the C2H3N potential energy hypersurface. It was found that in addition to the known isomers 1, 2, 3, and 6 hydrogen cyanide N-methylide (5)  -  and probably aminoacetylene (4)  -  can be detected in an argon matrix at 10 K. No spectroscopic evidence for the formation of 1H-azirene (8) was found. In other words, the first six members 1 - 6 are now all identified. The elucidation of the structure of the new C2H3N species is based on the comparison of the observed IR spectra with those calculated by ab initio methods.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19931261024
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