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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry