Density functional study of closed-shell attractions of X(AuL)2q (XÂ =Â N, O, P, S, As, Se) systems

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 1−, 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.