Revisiting H₂O Nucleation around Au⁺ and Hg²⁺: The Peculiar "Pseudo-Soft" Character of the Gold Cation.

ABSTRACT: In this contribution, we propose a deeper understanding of the electronic effects affecting the nucleation of water around the Au⁺ and Hg²⁺ metal cations using quantum chemistry. To do so, and in order to go beyond usual energetical studies, we make extensive use of state of the art quantum interpretative techniques combining ELF/NCI/QTAIM/EDA computations to capture all ranges of interactions stabilizing the well characterized microhydrated structures. The Electron Localization Function (ELF) topological analysis reveals the peculiar role of the Au+ outer-shell core electrons (subvalence) that appear already spatially preorganized once the addition of the first water molecule occurs. Thus, despite the addition of other water molecules, the electronic structure of Au(

SUBMITTER: Chaudret R 

PROVIDER: S-EPMC4025583 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature