THEORETICAL STUDIES OF THE OXY ANIONIC SUBSTITUENT EFFECT

被引：147

作者：

STEIGERWALD, ML

GODDARD, WA

EVANS, DA

机构：

[1] CALTECH,ARTHUR AMOS NOYES LAB CHEM PHYS,PASADENA,CA 91125

[2] CALTECH,CRELLIN LAB CHEM,PASADENA,CA 91125

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1979年 / 101卷 / 08期

关键词：

D O I：

10.1021/ja00502a011

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Employing ab initio generalized valence bond and configuration interaction theoretical methods, we calculated C-H bond energies for H3COH, H3COH, H3COK, and H3CO-leading to bond energies (at 0 K) of 90.7 (the experimental value is 91.8 ± 1.2), 80.6, 79.0, and 74.2 kcal/mol, respectively. This dramatic decrease in the adjacent bond strength due to an oxy substituent helps explain the oxy anionic substituent effect in which very marked rate enhancements have been obtained. © 1979, American Chemical Society. All rights reserved.

引用

页码：1994 / 1997

页数：4

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