Spectroscopic calculation of the bond-dissociation energy of CH bonds in fluoro derivatives of methane, ethane, ethene, propene, and benzene

被引：0
|
作者：
L. A. Gribov
I. A. Novakov
A. I. Pavlyuchko
O. Yu. Shumovskii
机构：
[1] Russian Academy of Sciences,V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry
[2] Volgograd State Technical University,undefined
来源：
Journal of Structural Chemistry | 2007年 / 48卷
关键词：
anharmonic calculation; bond dissociation energies; fluoro derivatives; methane; ethane; ethene; propene; benzene;
D O I：
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学科分类号：
摘要：
The bond-dissociation energy of CH bonds in fluoro derivatives of methane, ethane, ethene, propene, and benzene is determined by spectroscopic and quantum chemical methods. The spectroscopic values of the bond-dissociation energy of CH bonds are calculated in terms of fundamental absorption bands in the anharmonic approximation by the variational method using the Morse anharmonic basis. The quantum chemical calculations are performed using the 6-311G(3df, 3pd)/B3LYP basis set. The obtained regularities in variations of the CH bond dissociation energy values upon changes in the molecule structure are discussed.
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页码：400 / 406
页数：6
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  • [1] Spectroscopic calculation of the bond-dissociation energy of CH bonds in fluoro derivatives of methane, ethane, ethene, propene, and benzene
    Gribov, L. A.
    Novakov, I. A.
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    Shumovskii, O. Yu.
    [J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2007, 48 (03) : 400 - 406
  • [2] Spectroscopic calculations of CH bond dissociation energies for ethene, propene, and benzene chlorine derivatives
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  • [3] Spectroscopic calculations of CH bond dissociation energies for ethene, propene, and benzene chlorine derivatives
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    [J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2007, 48 (04) : 600 - 606
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