ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Coordination of indium monohalide with group-10 metal carbonyls [TM(CO)₃(InX)]: a DFT study

Francisxavier Paularokiadoss, Sekar Alagan, and Thayalaraj Christopher Jeyakumar

PG and Research Department of Chemistry, Nehru Memorial College (Autonomous), Tiruchirappalli, India

E-mail: alagansek66@gmail.com

Received: 18 April 2020  Accepted: 25 July 2020

Abstract:

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 ΔE_elstat (electrostatic interaction) is more than that of ΔE_orb (covalent bonding) of the complexes.

Graphic abstract

Keywords: Indium monohalides; EDA; WBI; NBO; DFT (density functional theory)

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-020-01297-w

Chemical Papers 75 (1) 311–324 (2021)