Electron Density Properties and Metallophilic Interactions of Gold Halides AuX2 and Au2X (X = F-I): Ab Initio Calculations

We present ab initio calculations of the electron density properties and metallophilic interactions of the gold halide series, AuX2 and Au2X (X = F-I) as well as their anions performed at MP2 theoretical level with extended basis sets. The gold halide's structure, stability, and interactions with alkali metal atoms were investigated. The mechanisms of metallophilic interactions were explored by natural bond orbital analyses, electron localization function, electron density deformation, atoms in molecules, and reduced density gradient analyses. (C) 2016 Wiley Periodicals, Inc.