Geometric hydration shells for anionic platinum group metal chloro complexes

Abstract

Solvation shells surrounding complex inorganic anions have not been extensively studied and are often mentioned with an amorphous picture in mind. We use a computational model previously validated against experimental results and ab initio quantum calculations (Lienke, A.; Klatt, G.; Robinson, D.; Koch, K. R.; Naidoo, K. J. Inorg.Chem. 2001, 40, 2352-2357) to investigate the nature of the hydration shells about simple platinum group metal chloro complexes ([PtCl(6)](2-), [RhCl(6)](3-), [PtCl(4)](2-), and [PdCl(4)](2-)). Our simulations show that the hydration shells surrounding these complexes are symmetric and take on familiar geometric forms. We find that only the [RhCl(6)](3-) complex has a clearly defined second hydration shell while the [PtCl(6)](2-), [PtCl(4)](2-), and [PdCl(4)](2-) second hydration shells are more diffuse.