AM1 calculations of bond dissociation energies. Allylic and benzylic C-H bonds

被引：0
|
作者：
S. L. Khursan
D. A. Mikhailov
V. M. Yanborisov
D. I. Borisov
机构：
[1] Bashkir State University,
来源：
Reaction Kinetics and Catalysis Letters | 1997年 / 61卷
关键词：
Bond dissociation; AM1 calculations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
AM1 method and correlation dependence between electronic relaxation energy and valence change on the C atom of the breaking bond were used to calculate the bond dissociation energies in 50 compounds with allylic or benzylic C-H bonds. The average calculation error is 0.8 kcal/mol.
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页码：91 / 95
页数：4
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