Structures and relative stabilities of the novel sandwich complexes related to pentalene: a density functional study

Complete geometry optimizations were carried out by density functional theory to study the ground-state geometry and relative stabilities of some novel sandwich metal complexes. The systems chosen to study here were CpM(η8-pentalene), CpM(η8-benzocyclobutene), CpM(η8-1,5-dithiatetrazocine), and CpM(η8-cyclooctatetraene) (M=Ti and V). The B3LYP/LANL2DZ results suggest that the order of the stability of those sandwich complexes formed should follow the trend: pentalene>cyclooctatetraene≫benzocyclobutene>1,5-dithiatetrazocine. The calculated ionization energy and electron affinities for complexes CpM(η8-pentalene) and CpM(η8-cyclooctatetraene) (M=Ti, V) are also provided in this work.