A MODIFIED MM2 FORCE-FIELD FOR HIGH-VALENT DI-MU-OXO MANGANESE DIMERS

We have modified the MM2 force field to energy minimize the structure of high-valent di-mu-oxo manganese dimers with trapped valences. This modified force field is applicable to any oxygen/nitrogen ligation around the manganese centers. Two structurally distinct oxidation states of manganese (manganese(III) and manganese(IV)) can be minimized simultaneously. This is the first such example of a force field which can accommodate a mixed-valence dinuclear metal complex. Systematic modifications to the original MM2 force field and subsequent minimizations of various oxomanganese dimers have been presented.