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Quantum Chemistry

Density functional studies of closed-shell attractions of S(AuPH3)2 and HS(AuPH3)2 + and their dimers.

PubMed
Authors: Fang H, Zhang XG, Wang SG

Year

2009

Paper ID

12480

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

94

Citations

4

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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  • This paper contributes to the Quantum Chemistry research area in the Quantum Articles archive.
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  • With the help of quantum chemical calculations, S(AuPH3)2, [HS(AuPH3)2]+ and their dimers have been examined by using scalar-relativistic theory.

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References & Citation Signals

[1] DOI https://doi.org/10.1007/s00894-008-0427-4 [2] Publisher https://pubmed.ncbi.nlm.nih.gov/19083030/

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