Abstract
Molecular mechanics calculations of metal complex structures are often not straight forward because of uncertainties concerning the appropriate force-field parameters for structural elements involving the metal. A systematic study aimed at extending the Allinger MM2 force field for use with N 4 -macrocyclic complexes of low-spin Ni(II) is reported. The application of the extended force field to the re-examination of the configurational isomers of [Ni(cyclam)] 2+ and their N,N,N,N-tetramethylated derivatives is reported
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