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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
