Oligomerization of early transition metal {M(OH)(sub 3)}(sub 2)(mu-C2) acetylides toward the formation of [(OH)(sub 3)MC](sub n) (n = 4, 6) metalla carbides: a theoretical study by density functional theory

Density functional calculations were performed on a series of M(OH3)-substituted (M = Ti, V) cyclopolyenes as simple models of metal carbides and oligomerization of the metal acetylide complexes {M(OH)(sub 3)}(sub 2)(mu-C2) as a possible precursor of these [(OH)(sub 3)MC](sub n) (n = 4, 6) hypothetical species are studied. The comparison of the electronic structure of these metal substituted cyclopolyenes with those of the corresponding cyclopolyenes has shown that these species should be more reactive toward both electrophilic and nucleophilic attacks.