Hydration properties of aqueous Pb(II) ion

Inorganic Chemistry
Matthew C F Wander, Aurora E Clark

Abstract

Using density functional theory and polarized continuum models, we have determined the most probable coordination number and structure of the first hydration shell of aqueous Pb(II). The geometries and hydration free energies of Pb(H2O)(1-9)(2+) were examined and benchmarked against experimental values. The free energies of hydration of Pb(H2O)(6-8)(2+) were found to match the experimental value within 10 kcal/mol. Moreover, based upon our thermochemical results for single water addition, primary hydration numbers of 6, 7, and 8 are all thermally accessible at STP. Use of a small-core 60 electron effective core potential (ECP) with the aug-cc-pvdz-PP basis on Pb resulted in structures that are significantly less hemidirected than predicted when using the large-core 78 electron ECP and the lanl2DZ basis on the metal. Our results imply that the hemi- to holo-directed transition in Pb(II)-water complexes is driven by coordination number and not hybridization of the 6s lone-pair orbital or enhanced covalent bonding in the Pb-OH2 bond. In addition to basis set effects, the influence of different solvation models on hydration reactions has further been examined so as to determine the relative accuracy of the calculated hydration ther...Continue Reading

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Citations

Dec 29, 2011·Environmental Science & Technology·Haizhou LiuGregory V Korshin
Jul 2, 2009·Chemical Communications : Chem Comm·Keri McQuinnAnthony J Stace
Mar 3, 2017·The Journal of Chemical Physics·C I León-PimentelA Ramírez-Solís
Mar 26, 2015·Physical Chemistry Chemical Physics : PCCP·Leebyn Chong, Meenakshi Dutt
Jun 2, 2015·Physical Chemistry Chemical Physics : PCCP·Richard J CooperEvan R Williams
Jul 6, 2018·Journal of Molecular Modeling·Andrey M KuznetsovGregory V Korshin
Feb 3, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Jianyong HeChenyang Zhang
Mar 13, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Jianyong HeChenyang Zhang
Oct 21, 2009·Inorganic Chemistry·Janine C SwarbrickPieter Glatzel
Sep 5, 2009·The Journal of Physical Chemistry. B·Anirban BhattacharjeeBernd M Rode
Jan 9, 2010·The Journal of Physical Chemistry. a·Matthew C F WanderWilliam H Casey
Aug 4, 2010·Inorganic Chemistry·Jadwiga Kuta, Aurora E Clark
Aug 21, 2020·Environmental Science & Technology·Zhongying WangBaoxia Mi

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