| Record 3623 View: Standard | Glossary HistCite Guide |
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Author(s): RAPPE AK; COLWELL KS; CASEWIT CJ
Title: APPLICATION OF A UNIVERSAL FORCE-FIELD TO METAL-COMPLEXES
Source: INORGANIC CHEMISTRY 32 (16): 3438-3450
Date: 1993 AUG 4
Document Type: Journal : Article
DOI:
Language: English
Comment:
Address: CALLEO SCI,FT COLLINS,CO 80524.
Reprint: RAPPE, AK, COLORADO STATE UNIV,DEPT CHEM,FT COLLINS,CO 80523.
E-mail:
Abstract: 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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