GENERALIZATION OF AN EMPIRICAL-MODEL FOR BOND-DISSOCIATION ENERGIES

被引:17
|
作者
LUO, YR [1 ]
PACEY, PD [1 ]
机构
[1] DALHOUSIE UNIV,DEPT CHEM,HALIFAX B3H 4J3,NS,CANADA
来源
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE | 1993年 / 71卷 / 04期
关键词
D O I
10.1139/v93-079
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A relationship between homolytic bond dissociation energies (BDEs) of C-X bonds and the electronegativity of X and the degree of methyl substitution of C has been extended. The range of leaving groups, X, now includes SiH3, GeH3, and PH2 and a variety of C-, N-, and O-centred radicals. Alkyl groups with ethyl and propyl chains attached to the radical centre have been incorporated. Steric effects, including those in bulky silanes, have been treated. The method is believed to be generally applicable where resonance and ring strain are not significant. BDEs for 73 bonds have been calculated; in the 42 cases where experimental data are available, the average deviation is 0.7 kcal/mol.
引用
收藏
页码:572 / 577
页数:6
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