Noble gas dative bonding with coinage metal carbene complexes: A theoretical study

Abstract

AbstractThe structure and stability of noble gas (Ng) bound [NHCM]+ complexes (M = Cu, Ag, and Au) were investigated using Quantum chemical calculations. Dissociation energies, enthalpy, and free energy changes were computed to comprehend the stability of these Ng‐bonded complexes. The nature of interactions associated to the bonding between metal and noble gas atoms was studied through the computation of electron density‐based descriptors. Detailed electronic structure study revealed electron donation from the noble gas atoms towards the metal center, resulting in the formation of dative bonds.