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Electron density properties and metallophilic interactions of gold halides AuX 2 and Au 2 X (X = F–I): Ab Initio calculations
Author(s) -
Li Xinying,
Cai Junxia
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25183
Subject(s) - halide , chemistry , ab initio , electron density , electron localization function , ab initio quantum chemistry methods , density functional theory , molecule , computational chemistry , crystallography , electron , molecular physics , inorganic chemistry , physics , organic chemistry , quantum mechanics
We present ab initio calculations of the electron density properties and metallophilic interactions of the gold halide series, AuX 2 and Au 2 X (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. © 2016 Wiley Periodicals, Inc.