Theoretical studies of group 10 metal gallylene complexes [TM(CO)3(GaX)

Abstract

Reaction and electronic structural analysis of transition metal carbonyls [TM(CO)3] and corresponding gallylene complexes [(CO)3TM(GaX)] were investigated theoretically at the DFT/B3LYP/6-31G*/LANL2DZ level of theory. From the NBO analysis, the orbital interactions of metal to gallium, and the partial atomic charges were analysed. From the EDA analysis, various parameters like ΔEPauli, ΔEorb and ΔEelstat were calculated for the transition metal to GaX bonds. And we have predicted the increasing order of TM, Pd < Ni < Pt. We have studied the formation of complexes [(CO)3TM(GaX)] via five-member coordinated transition state and we have found that the complexes are feasible.