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- Title
Density functional studies of closed-shell attractions of S(AuPH<sub>3</sub>)<sub>2</sub> and HS(AuPH<sub>3</sub>)<sub>2</sub><sup>+</sup> and their dimers.
- Authors
Hua Fang; Xiao-Gang Zhang; Shu-Guang Wang
- Abstract
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 C2h structure. However, [S(AuPH3)2]2 is predicted to favor a D2d structure. Experimental structure parameters of the title compounds were reproduced at the Xα 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.
- Subjects
OLIGOMERS; ELECTRONIC structure; POLYMERS; DIMERS
- Publication
Journal of Molecular Modeling, 2009, Vol 15, Issue 5, p461
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-008-0427-4