QUANTIFICATION OF SUBSTITUENT AND LIGAND SIZE BY THE USE OF SOLID ANGLES

被引：72

作者：

WHITE, D

TAVERNER, BC

LEACH, PGL

COVILLE, NJ

机构：

[1] UNIV NATAL,DEPT MATH & APPL MATH,DURBAN 4001,SOUTH AFRICA

[2] UNIV WITWATERSRAND,CTR APPL CHEM & CHEM TECHNOL,JOHANNESBURG 2001,SOUTH AFRICA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 09期

关键词：

D O I：

10.1002/jcc.540140906

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new, generalized, method for measuring the steric size of ligands and substituents has been developed. The method is based on the solid angle concept, the solid angle being generated by the pairwise addition of spheres (atoms). The problem of overlapping spheres (atoms) has been solved analytically and the algorithm provided permits evaluation of the steric space occupied by any combination of spheres (atoms). A range of solid angles for commonly encountered ligands and substituents has been determined and compared to literature values for linear cone angles. (C) 1993 by John Wiley & Sons, Inc.

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页码：1042 / 1049

页数：8

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