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

doi:10.1063/1.1790991

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

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	7187-7194
Number of pages	8
Journal	Journal of Chemical Physics
Volume	121
Issue number	15
DOIs	https://doi.org/10.1063/1.1790991
State	Published - Oct 15 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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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.",

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AU - Camp, Philip J.

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AU - Kukolich, Stephen G.

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N2 - 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.

AB - 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.

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

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