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 journalArticlepeer-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 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

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Fingerprint Dive into the research topics of 'A modified MM2 force field for high-valent di-μ-oxo manganese dimers'. Together they form a unique fingerprint.

Cite this