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The influence of heteroligands on the reactivity of Ni2+ in solution
Christian F Schwenk1, Thomas S Hofer, Bernhard R Randolf
1Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria.
Abstract:
Quantum-mechanics based molecular dynamics simulations were used to investigate mono-, di-, tri- and tetraamino Ni2+ complexes in water. The simulations show an enormous influence of heteroligands on the reactivity of the first solvation shell of the Ni2+ ion. Comparing 17O-NMR measurements of identical systems with our simulation results shows a 10(4) times higher mobility of water molecules in the first solvation shell obtained from QM/MM MD simulations strongly affecting biochemically important properties of Ni2+ in the aqueous environment in living organisms.
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