MM2 FORCE-FIELD PARAMETERIZATION, MODELING AND STRUCTURE PREDICTION OF SALEN-TYPE MONOMERIC AND HYDROGEN-BONDED DIMERIC MANGANESE COMPLEXES

An X-ray crystallographic study on the product of the coupling reactio n of 2 and 3, revealed suprisingly that the product was cis-dialdehyde 5, rather than trans-dialdehyde 4. Dialdehyde 5 was employed in the s ynthesis of a new bis-manganese water-splitting complex, originally fo rmulated as the hydrated derivative of 1. However, the structure of th e manganese complex derived from 5 should be revised to the hydrated c omplex of 7. A molecular mechanics force field was developed and emplo yed to model both the originally proposed bis-manganese complex 1 and the revised structure 7. Related manganese complexes were also modelle d with reasonable accuracy compared to their X-ray crystal structures. Copyright (C) 1996 Elsevier Science Ltd