Germanium(II) in water: An unusual hydration structure results of a QMCF MD simulation

Quantum mechanical charge field (QMCF) molecular dynamics (MD) simulations including first and second hydration shell in the QM region have been performed to describe structural and dynamical properties of Ge(II) in water. The first and second hydration shells were treated by ab initio quantum mechanics at restricted Hartree-Fock (RHF) level. The radial distribution function (RDF) showed the maximum probability of the Ge–O bond length at 2.04 Å, accompanied by an extended first shell located at ∼2.8 Å. A uniquely distorted hydration structure with two tri-pyramidal substructures provides a new basis for the interpretation of the kinetic properties of germanium(II) complexes.