Cyclic and linear germylenes as ligands: DFT study

Abstract

AbstractFollowing our previous surveys on group 14 divalents, we report new series ofN‐heterocyclic germylenes (NHGe) and their analogs that are regarded as cyclic (1C–10C) and linear (1L–10L) forms. Their thermodynamic and structural parameters are compared and contrasted, at the B3LYP/6‐311++G** level of theory. The complexation of these NHGe with Cu metal is investigated. Various analyses such as the atoms in molecules (AIM), natural bond orbital (NBO), non‐covalent interaction (NCI), and ultraviolet‐visible (UV‐Vis) are performed to determine the strength of our germylenes to act as ligands. The results indicate that there are strong interactions between the metal‐ligand bonds with a high contribution of ‐back donation. Every linear germylene demonstrates a higher ability ofσ‐donation andπ‐acceptation. Our scrutinized germylenes turn out as remarkable ligands to the Cu that can be applied in several types of catalysis.