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Issue 20, 1997
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Theoretical study of acetylide complexes of early transition metals

Abstract

Density-functional calculations have been carried out on the series of acetylide complexes [M(C2H)(OH)3] with M = Ti, V, or Cr to study the electronic structure and the bonding of the HC[triple bond, length half m-dash]C moiety to early transition-metal fragments. Analogous calculations have been performed on a typical acetylide complex of late transition metals, [Fe(C2H)(η-C5H5)(CO)2], to compare bonding and reactivity of these two classes of complexes.

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Article type: Paper
DOI: 10.1039/A702369C
Citation: J. Chem. Soc., Dalton Trans., 1997,0, 3841-3844
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    Theoretical study of acetylide complexes of early transition metals

    F. De Angelis, N. Re, M. Rosi, A. Sgamellotti and C. Floriani, J. Chem. Soc., Dalton Trans., 1997, 0, 3841
    DOI: 10.1039/A702369C

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