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

被引：4
|
作者：
Gribov, L. A. [1 ]
Novakov, I. A.
Pavlyuchko, A. I.
Kuchurov, I. V.
机构：
[1] VI Vernadskii Inst Geochem & Analyt Chem, Moscow 117975, Russia
[2] Volgograd State Tech Univ, Volgograd, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2006年 / 47卷 / 04期
基金：
俄罗斯基础研究基金会;
关键词：
anharmonic calculation; bond dissociation energy; aliphatic derivatives of the ethylene series;
D O I：
10.1007/s10947-006-0349-x
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
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.
引用
收藏
页码：629 / 634
页数：6
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