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=C- moiety to early transition-metal fragments. Analogous calculations have been performed on a typical acetylide complex of late transition metals,[Fe(C2H)(eta-C5H5)(CO)(2)], to compare bonding and reactivity of these two classes of complexes.

Theoretical study of acetylide complexes of early transition metals

RE, Nazzareno;
1997-01-01

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=C- moiety to early transition-metal fragments. Analogous calculations have been performed on a typical acetylide complex of late transition metals,[Fe(C2H)(eta-C5H5)(CO)(2)], to compare bonding and reactivity of these two classes of complexes.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11564/290856
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