Abstract
Ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations have provided details on the varying influence of the lone electron pair on the structure and dynamics of Ge(II), Sn(II) and Pb(II) ions in aqueous solution. Ge(II) and Sn(II) hydrates are highly unsymmetric, forming strongly and weakly coordinated hemispheres. In the case of Pb(II), the effects can be seen upon comparison with the divalent Hg(II) ion which has no lone pair. This work shows the capability of QMCF MD in obtaining details of solvate complexes difficult to study by experimental techniques.
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