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Updated: Jun 27, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Density functional studies of closed-shell attractions of S(AuPH3)2 and HS(AuPH3)2 + and their dimers
Hua Fang1, Xiao-Gang Zhang, Shu-Guang Wang
1College of Material Science & Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, PR China. susanfang@nuaa.edu.cn
Abstract:
With the help of quantum chemical calculations, S(AuPH3)2, [HS(AuPH3)2]+ and their dimers have been examined by using scalar-relativistic theory. In agreement with experimental data, [HS(AuPH3)2 +]2 is a C(2h) structure. However, [S(AuPH3)2]2 is predicted to favor a D(2d) structure. Experimental structure parameters of the title compounds were reproduced at the Xalpha level. The electronic structure and HOMO-LUMO gaps were investigated. When two monomers formed a dimer, the electronic structure of the dimer changed only slightly, but the chemical stability decreased. The intermolecular aurophilic interaction energy is decomposed and analyzed.
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