Theoretical study of acetylide complexes of early transition metals

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