Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418227 | Journal of Molecular Structure: THEOCHEM | 2006 | 6 Pages |
Abstract
In order to find out whether standard density functional (DF) approaches can correctly reproduce closed-shell aurophilic interactions, we have examined a series of compounds of type X(AuL)2q (X = N, O, P, S, As, Se), q = 0 or 1â, using scalar-relativistic theory. Geometric structures, NBO populations and HOMO-LUMO gaps were investigated. Experimental structure parameters of the title compounds were reproduced by Xα. Several new X-atom complexes are predicted. The electronegativity of central atom X correlates with the Au-X-Au angle, the HOMO-LUMO gap and the electronic structure.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hua Fang, Shu-Guang Wang,