Collect. Czech. Chem. Commun. 2008, 73, 1457-1474

Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif

Eugene S. Kryachko

Bogolyubov Institute for Theoretical Physics, Kiev-143, 03680 Ukraine and Department of Chemistry, Bat. B6c, University of Liege, Sart-Tilman, B-4000 Liege 1, Belgium


The present work outlines the fair relationship of the computational model with the experiments on anion photoelectron spectroscopy for the gold-water complexes [Au(H2O)1≤n≤2]- that is established between the auride anion Au- and water monomer and dimer thanks to the nonconventional hydrogen bond where Au- casts as the nonconventional proton acceptor. This work also extends the computational model to the larger complexes [Au(H2O)3≤n≤5]- where gold considerably thwarts the shape of water clusters and even particularly breaks their conventional hydrogen bonding patterns. The fascinating phenomenon of the lavish proton acceptor character of Au- to form at least six hydrogen bonds with molecules of water is computationally unveiled in the present work for the first time.

Keywords: H bonds; Au clusters; Second-order perturbation Møller-Plesset; MP2 calculations; DFT calculations.

References: 103 live references.