A SEMIEMPIRICAL MOLECULAR ORBITAL METHOD FOR ESTIMATING HYPERCONJUGATIVE CONTRIBUTION TO BETA-SECONDARY DEUTERIUM ISOTOPE EFFECTS

被引：12

作者：

KOENIG, T

WOLF, R

机构：

[1] Department of Chemistry, University of Oregon, Eugene

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1969年 / 91卷 / 10期

关键词：

D O I：

10.1021/ja01038a030

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A semiempirical equation is derived to connect ω-SCF molecular orbital wave functions and eigenvalues with the hyperconjugative contribution to β-secondary deuterium isotope effects. The results of the application of this equation to a number of hydrocarbon systems are discussed. © 1969, American Chemical Society. All rights reserved.

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页码：2569 / &

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