Metalophilic interaction in gold halide: Quantum chemical study of AuX (X = Fat)

Quantum chemical calculations of the structures, stabilities, and metalophilic interactions of AuX halides (X = FAt) at the CCSD(T) theoretical level with extended basis sets were performed. Natural bond orbital analysis showed that the present gold–halide metalophilic interactions mainly resulted from the overlap of an sp hybrid on halogen and a 6s6p5d hybrid on the Au atom. Analysis of electron density deformation showed a pronounced charge accumulation in the middle of the region between heavier X and Au, and clearly suggested the formation of covalent bond. Topological analysis of the Laplacian and total electronic energy densities at bond critical points showed the “intermediate type” character of gold–halide metalophilic interactions. Electron localization function showed the increased covalency from X = F to X = At. © 2014 Wiley Periodicals, Inc. A theoretical investigation of the metalophilic interaction in AuX (X = FAt) series at the CCSD(T) theoretical level with extended basis sets reveals their structures and stabilities. Insights into the nature of the gold–halide metalophilic interaction are obtained. Natural bond orbital and topological analyses of the Laplacian, electron density deformation, integrated charge transfer, electron localization function, bond critical point properties, and reduced density gradient are performed to explore the nature of the gold–halogen atom interaction.