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

Fingerprint

Manganese
Dimers
field theory (physics)
manganese
dimers
valence
Coordination Complexes
Metal complexes
Ligation
Nitrogen
Oxygen
nitrogen
Oxidation
oxidation
optimization
oxygen
metals
energy

ASJC Scopus subject areas

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

Cite this

A modified MM2 force field for high-valent di-μ-oxo manganese dimers. / Manchanda, Rajesh; Zimmer, Marc; Brudvig, Gary W; Crabtree, Robert H.

In: Journal of Molecular Structure, Vol. 323, No. C, 07.07.1994, p. 257-266.

Research output: Contribution to journalArticle

Manchanda, Rajesh ; Zimmer, Marc ; Brudvig, Gary W ; Crabtree, Robert H. / A modified MM2 force field for high-valent di-μ-oxo manganese dimers. In: Journal of Molecular Structure. 1994 ; Vol. 323, No. C. pp. 257-266.
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