title: The hydration structure of Sn(II): an ab initio quantum mechanical charge field molecular dynamics study.
abstract: The structural properties of the hydrated Sn(2+) ion have been investigated using ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations at double-xi HF quantum mechanical level. The results from the work significantly extend previous study using QM/MM MD simulation and are in good agreement with X-Ray and EXAFS diffraction experiments. The data indicate a set of characteristics for the first hydration shell uncommon among metal ions. Although frequent ligand exchange prevents the formation of a well defined structure, more detailed analyses reveal an asymmetric distribution of ligands around Sn(II). An average of eight water molecules coordinate with the Sn(2+) ion and are distributed at proximal and distal positions that are distinguishable from the second hydration shell and manifest dissimilar degrees of lability.
authors.affiliation: Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Austria.
authors.forename: Len Herald V
authors.initials: LH
authors.lastname: Lim
authors.forename: Thomas S
authors.initials: TS
authors.lastname: Hofer
authors.forename: Andreas B
authors.initials: AB
authors.lastname: Pribil
authors.forename: Bernd M
authors.initials: BM
authors.lastname: Rode