Collect. Czech. Chem. Commun. 2002, 67, 219-227
https://doi.org/10.1135/cccc20020219

On the Structure of Lead(II) Complexes in Aqueous Solutions. III. Hexanuclear Clusters

Martin Brezaa,* and Alena Manováb

a Department of Physical Chemistry, Slovak Technical University, SK-812 37 Bratislava, Slovakia
b Department of Analytical Chemistry, Slovak Technical University, SK-812 37 Bratislava, Slovakia

This article is part of serial On the structure of lead(II) complexes in aqueous solutions.

Abstract

Optimum geometries based on experimental structures and corresponding electronic structures of [Pb6(μ3-OH)8]4+ and [Pb6O(μ3-OH)6]4+ clusters as well as of their hydrated [Pb6(μ3-OH)8(H2O)6]4+ and [Pb6O(μ3-OH)6(H2O)6]4+ analogues are investigated using the semiempirical MNDO method of quantum chemistry. Direct Pb-Pb and O-O bonds are vanishing in the systems under study. Small differences in interatomic Pb-Pb and Pb-O distances between these clusters indicate that they cannot be distinguished by recent experimental techniques in solution. Both the mentioned structures are stable and might coexist in solution.

Keywords: Lead(II) clusters; Hydroxo complexes; Molecular structure; Semiempirical calculations.

References: 27 live references.