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Transition Metal Compounds

  • Chapter
Applications of Electronic Structure Theory

Part of the book series: Modern Theoretical Chemistry ((MTC,volume 4))

Abstract

The field of transition metal compounds has always been in a special position in theoretical chemistry. For a long period, up to the sixties, the basic theory which governed this field was the crystal field theory(1) and its daughter the ligand field theory (born from the wedding of the crystal field theory, a physicist’s approach, with the molecular orbital theory, a chemist’s approach; see for instance Ref. 2). However, the reader is reminded that the first extended Hückel calculation dealt not with some hydrocarbons but with MnO -4 .(3) The molecular orbital approach to the electronic structure of transition metal complexes flourished in the sixties through many semiempirical approximations and in 1969 the ab initio treatment of the NiF 4-6 cluster(4,5) paved the way for ab initio calculations of transition metal compounds. It is mostly computational limitations which have in the past more or less prevented a wide application of the ab initio techniques to the chemistry of transition metal compounds. However, with the technical developments which may be forecast for the next few years, this type of calculation will probably become much more common. In this vast field that is open to the quantum chemist (in an authoritative book of inorganic chemistry, more than half of the text is devoted to the chemistry of the transition elements(6)), the most fruitful studies will probably correspond to some specific areas such as the study of conformations or the study of unstable species and transition states.

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  1. C.N.R.S., Strasbourg, France

    A. Veillard

  2. Université L. Pasteur, Strasbourg, France

    J. Demuynck

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    Henry F. Schaefer III

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Veillard, A., Demuynck, J. (1977). Transition Metal Compounds. In: Schaefer, H.F. (eds) Applications of Electronic Structure Theory. Modern Theoretical Chemistry, vol 4. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-8541-7_5

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