APPLICATION OF A UNIVERSAL FORCE-FIELD TO METAL-COMPLEXES

被引：426

作者：

RAPPE, AK ^{[1
]}

COLWELL, KS ^{[1
]}

CASEWIT, CJ ^{[1
]}

机构：

[1] CALLEO SCI,FT COLLINS,CO 80524

来源：

INORGANIC CHEMISTRY | 1993年 / 32卷 / 16期

关键词：

D O I：

10.1021/ic00068a012

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The ability of a universal force field (UFF) to reproduce the structures of a variety of metal-containing molecules is examined. M-C bond distances are well reproduced, and errors in M-Y polar covalent bond distances are generally less than 0.05 angstrom. Use of half-integer bond orders' to take into account pi back-bonding and the trans influence leads to errors of less than 0.05 angstrom in bond distances for these complexes. Errors on the order of 0.15 angstrom remain for high-valent-metal to halogen bond distances.

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页码：3438 / 3450

页数：13

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