MOLECULAR DISSIMILARITY - A MOMENTUM-SPACE CRITERION

被引：55

作者：

COOPER, DL ^{[1
]}

ALLAN, NL ^{[1
]}

机构：

[1] UNIV BRISTOL,SCH CHEM,BRISTOL BS8 1TS,AVON,ENGLAND

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 12期

关键词：

D O I：

10.1021/ja00038a048

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantitative measures of the similarity of momentum-space electron densities are investigated using ab initio and semiempirical wave functions. The model series CH3OCH3, CH3SCH3, and CH3CH2CH3 is examined. A family of molecular dissimilarity indices D(AB)(n) appears to be particularly useful. The electron densities of individual C-F bonds and C-H bonds in CH4, CH3F, CH2F2, CHF3, and CF4 are compared. Values of D(AB)(-1) relative to CH4 are consistent with the relative reactivities of CH3F, CH2F2, and CHF3 with the hydroxyl radical.

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页码：4773 / 4776

页数：4

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