Abstract
A DFT study carried out on the diatomic ligand of InX coordinated with metal carbonyls [TM(InX)(CO)3] (TM = Ni, Pd, and Pt) using B3LYP, CAM-B3LYP, M06-2X level of theories with the basis sets 6-31G*, 6-311G**, LANL2DZ, and SDD. The NBO analysis confirms the π bonding contribution is lesser than that of σ (sigma) bonding contribution in TM–InX bond and it emphasizes the greater contribution by the indium atom. The orbital interactions occur between indium and the transition metal (TM) via σ donation TM ← InX. The WBI analysis acknowledges that the TM = InX bonds are stronger than the TM–CO bonds. The energy gap between the HOMO–LUMO is predicted by FMO analysis. The EDA analysis confirms that the ΔEelstat (electrostatic interaction) is more than that of ΔEorb (covalent bonding) of the complexes.
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