Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study

Literature Information

Publication Date 2010-08-31
DOI 10.1039/C0CP00459F
Impact Factor 3.676
Authors

Len Herald V. Lim, Anirban Bhattacharjee, Bernhard R. Randolf, Bernd M. Rode


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Abstract

Simulations of the tetravalent group IV metal ions, Ge(IV), Sn(IV), and Pb(IV), in aqueous solution were performed using ab initio quantum mechanical charge field molecular dynamics (QMCF MD). The process of hydrolysis, which occurred for each of the metal ions, was analyzed in terms of the time evolution of solvent configuration. Several important factors involved in the initiation of proton dissociation from first shell water molecules are discussed in connection to the nature of proton mobility in aqueous solution.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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