A theoretical study of the staggered and eclipsed forms of the dinuclear complex Mn Re(CO) 10

Michael H. Palmer, Philip J. Camp, Chakree Tanjaroon, Kristen S. Keck, Stephen G. Kukolich

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Two possible conformers of the dinuclear complex MnRe(CO) 10, each of C 4v symmtery, with eclipsed and staggered conformations, were theoretically studied. The staggered form was found to be lower in energy using both the B3LYP and BP86 density functionals. It was shown that the computed bond lengths, bond angles and rotational constant for the staggered conformation compare favorably with the results from microwave experiments. Several basis sets, with both analytical and finite difference methods were used to determine the harmonic frequencies for the staggered structure.

Original languageEnglish (US)
Pages (from-to)7187-7194
Number of pages8
JournalJournal of Chemical Physics
Volume121
Issue number15
DOIs
StatePublished - Oct 15 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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