Spectroscopic calculations of CH and OH bond dissociation energies for aldehydes, ketones, acids, and alcohols

被引：9
作者：
Gribov, L. A.
Novakov, I. A.
Pavlyuchko, A. I. [1 ]
Shumovskii, O. Yu.
机构：
[1] Russian Acad Sci, VI Vernadskii Inst Geochem & Analyt Chem, Moscow, 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 energies; aldehydes; ketones; acids; alcohols;
D O I：
10.1007/s10947-007-0093-x
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
CH and OH bond dissociation energies were calculated by the spectroscopic and quantum-chemical methods for aldehydes, ketones, acids, and alcohols. The spectroscopic values of CH and OH bond dissociation energies were obtained from the fundamental absorption bands by the variational method in an anharmonic approximation using the Morse-anharmonic basis set. Quantum-chemical calculations were carried out using the 6-311G(3df,3pd)/B3LYP basis set. It is discussed how the bond dissociation energies change with the structure of the molecule.
引用
收藏
页码：607 / 614
页数：8
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