A modified MM2 force field for high-valent di-μ-oxo manganese dimers

Rajesh Manchanda; Marc Zimmer; Gary W Brudvig; Robert H. Crabtree

doi:10.1016/0022-2860(94)08304-5

A modified MM2 force field for high-valent di-μ-oxo manganese dimers

Rajesh Manchanda, Marc Zimmer, Gary W Brudvig, Robert H. Crabtree

Yale University

Research output: Contribution to journal › Article

7 Citations (Scopus)

Abstract

We have modified the MM2 force field to energy minimize the structure of high-valent di-μ-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.

Original language	English
Pages (from-to)	257-266
Number of pages	10
Journal	Journal of Molecular Structure
Volume	323
Issue number	C
DOIs	https://doi.org/10.1016/0022-2860(94)08304-5
Publication status	Published - Jul 7 1994

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ASJC Scopus subject areas

Structural Biology
Organic Chemistry
Physical and Theoretical Chemistry
Spectroscopy
Materials Science (miscellaneous)
Atomic and Molecular Physics, and Optics

Cite this

Manchanda, R., Zimmer, M., Brudvig, G. W., & Crabtree, R. H. (1994). A modified MM2 force field for high-valent di-μ-oxo manganese dimers. Journal of Molecular Structure, 323(C), 257-266. https://doi.org/10.1016/0022-2860(94)08304-5

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10.1016/0022-2860(94)08304-5