Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study.
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.
Lim
Len Herald V
LH
Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Bhattacharjee
Anirban
A
Randolf
Bernhard R
BR
Rode
Bernd M
BM
D005857:Germanium / Q000737:chemistry*; D006868:Hydrolysis; D007477:Ions / Q000737:chemistry; D007854:Lead / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D014001:Tin / Q000737:chemistry*
D007477:Ions; D005857:Germanium; D007854:Lead; D014001:Tin