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Application of density functional theory to the calculation of force fields and vibrational frequencies of transition metal complexes

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Density Functional Theory III

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 182))

Abstract

In the last five years we have applied density functional theory to gain information about the harmonic force fields, vibrational frequencies and IR intensities of transition metal complexes. This paper is the summary of the outcome of this series of investigations. We discuss the calculation procedures with special emphasis on the effect of reference geometry and exchange correlation potential. We also include our benchmark test calculation of the benzene force field. We discuss the major findings of our force field studies of transition metal complexes: ferrocene, debenzene-chromium, benzene-chromium tricarbonyl, and transition metal carbonyls. We found numerous miss assignments in the experimental spectra. We investigated how the force constants of aromatic rings change upon complexation, and we provide explanations for these changes based on qualitative orbital analysis.

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Authors and Affiliations

  1. The University of Calgary, T2N 1N4, Calgary, Alberta, Canada

    Attila Bérces & Tom Ziegler

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  1. Attila Bérces
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  2. Tom Ziegler
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R. F. Nalewajski

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© 1996 Springer-Verlag

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Bérces, A., Ziegler, T. (1996). Application of density functional theory to the calculation of force fields and vibrational frequencies of transition metal complexes. In: Nalewajski, R.F. (eds) Density Functional Theory III. Topics in Current Chemistry, vol 182. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-61132-0_2

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  • DOI: https://doi.org/10.1007/3-540-61132-0_2

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  • Print ISBN: 978-3-540-61132-5

  • Online ISBN: 978-3-540-49952-7

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