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

The 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.

Automated summary

The structure and stability of noble gas-bound [NHC-M]+ complexes were investigated using quantum chemical calculations. Dissociation energies, enthalpy, and free energy changes were computed to understand the stability of these complexes. The nature of interactions between metal and noble gas atoms was studied through electron density-based descriptors. Detailed electronic structure study revealed the formation of dative bonds through electron donation from noble gas atoms to the metal center.