Sr(II) in water: A labile hydrate with a highly mobile structure

Article Abstract:

A molecular dynamics study presented based on a most suitable ab initio QM/MM protocol allowed a detailed investigation of structural and dynamical properties of the hydration structure Sr(II), which shows a considerable degree of internal flexibility as well as ligand mobility within the first shell. Despite the high computational effort an exceptionally long QM/MM simulation had to be conducted to obtain sufficient information to investigate first shell ligand exchange reactions.

Ligands, Ligands (Chemistry), Hydrates, Structure

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Stability of different zinc(II)-diamine complexes in aqueous solution with respect to structure and dynamics: A QM/MM MD study

Article Abstract:

Ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations are performed at the Hartree-Fock (HF) level for the zinc(II)-diamine complexes in aqueous solution. QM/MM MD simulations provide details about the stability of the zinc(II)-diamine complexes in acqueous solution while the only stable species of the zinc(II)-diamine complex in aqueous solution is the trigonal bipyramidal triaquodiamminezine(II) complex.

Aqueous solution reactions, Diamines

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