Examining the effects of variations in ligand framework and pnictogen substitution on the geometry and electronic structure of metal complexes of N-heterocyclic phosphido ligands incorporated into a diphosphine pincer ligand framework

Abstract

A series of compounds comprised of N-heterocyclic phosphido-containing ligands bound to a Co(CO)2 fragment are explored computationally using density functional theory (DFT). Computational methods are used to identify changes in the electronic structure and bonding in these molecules as a function of substituent and backbone modifications, with the ultimate goal of identifying the most intriguing targets for further experimental studies. A series of N, As, and Sb derivatives are also explored through computational studies to better understand the geometric and electronic effects of varying the central pnictogen atom.