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 › peer-review

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

ASJC Scopus subject areas

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

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AU - Manchanda, Rajesh

AU - Zimmer, Marc

AU - Brudvig, Gary W

AU - Crabtree, Robert H.

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N2 - 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.

AB - 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.

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