Application of a universal force field to metal complexes
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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DOI：
10.1021/ic00068a012
被引量：
年份：
1993
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