Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 35, Issue 12, Pages 923-931Publisher
WILEY
DOI: 10.1002/jcc.23577
Keywords
interaction; electron density property; intermediate type
Categories
Funding
- Program for Innovative Research Team [13IRTSTHN017]
- Projects for Youth Key Teacher [2011GGJS-029]
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Quantum chemical calculations of the structures, stabilities, and metalophilic interactions of AuX halides (X=FAt) at the CCSD(T) theoretical level with extended basis sets were performed. Natural bond orbital analysis showed that the present gold-halide metalophilic interactions mainly resulted from the overlap of an sp hybrid on halogen and a 6s6p5d hybrid on the Au atom. Analysis of electron density deformation showed a pronounced charge accumulation in the middle of the region between heavier X and Au, and clearly suggested the formation of covalent bond. Topological analysis of the Laplacian and total electronic energy densities at bond critical points showed the intermediate type character of gold-halide metalophilic interactions. Electron localization function showed the increased covalency from X=F to X=At. (c) 2014 Wiley Periodicals, Inc.
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