Abstract
The surface force field for molecular mechanics simulation of the ligand structure in transition metal carbonyl clusters, originally developed by Lauher, is redesigned and implemented in the common MM2 Allinger's program. The equal potential surface (EPS) for a cluster is built by patchwork using patches whose shape depends on Crabtree and Lavin's reaction path for the terminal/μ 2 z-bridging/terminal interconversion. The CO ligands can float on the EPS even in the presence of a clear connectivity pattern (necessary for the energy minimization within the MM2 scheme) because their connectivity is periodically redetermined
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