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

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

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)257-266
Number of pages10
JournalJournal of Molecular Structure
Volume323
Issue numberC
DOIs
Publication statusPublished - 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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