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 HCC^– 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.