Spectroscopic calculation of CH bond dissociation energy for aliphatic derivatives from the ethylene series

被引：0
|
作者：
L. A. Gribov
I. A. Novakov
A. I. Pavlyuchko
I. V. Kuchurov
机构：
[1] V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry,
[2] Volgograd State Technical University,undefined
来源：
Journal of Structural Chemistry | 2006年 / 47卷
关键词：
anharmonic calculation; bond dissociation energy; aliphatic derivatives of the ethylene series;
D O I：
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中图分类号：
学科分类号：
摘要：
The bond-dissociation energy of CH bonds in molecules of the ethylene homological series has been determined by spectroscopic and quantum chemical methods. Spectroscopic values for the CH bond dissociation energy were calculated based on the fundamental absorption bands in the anharmonic approximation by the variation method using the Morse anharmonic basis. Quantum chemical computations were performed with 6-311G(3d, 3p)/B3LYP basis. There are discussed the obtained regularities of changes in the bond dissociation energy when the structure of a molecule is changed.
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页码：629 / 634
页数：5
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