Spectroscopic calculations of CH bond dissociation energies for ethene, propene, and benzene chlorine derivatives

被引：2

作者：

Gribov, L. A. ^{[1
]}

Novakov, I. A.

Pavlyuchko, A. I.

Vasiliev, E. 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 | 2007年 / 48卷 / 04期

基金：

俄罗斯基础研究基金会;

关键词：

anharmonic calculation; bond dissociation energy; chloro derivatives; ethane; propene; benzene;

D O I：

10.1007/s10947-007-0092-y

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

CH bond dissociation energies have been determined by spectroscopic and quantum-chemical calculations for ethane, propene, and benzene chlorine derivatives. The spectroscopic values of CH bond dissociation energies were obtained from the fundamental absorption bands in an anharmonic approximation using the variation method and the Morse harmonic basis. Quantum-chemical calculations were carried out using the 6-311G(3df,3pd)/B3LYP basis. The resulting tendencies of variation of bond dissociation energies are discussed in relation to changes in the structure of the molecule.

引用

页码：600 / 606

页数：7

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