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- W2148497715 abstract "The CuII hydration shell structure has been studied by means of classical molecular dynamics (MD) simulations including three-body corrections and hybrid quantum-mechanical/molecular-mechanical (QM/MM) molecular dynamics (MD) simulations at the Hartree-Fock level. The copper(II) ion is found to be six-fold coordinated and [Cu(H2O)6]2+ exhibits a distorted octahedral structure. The QM/MM MD approach reproduces correctly the experimentally observed Jahn-Teller effect but exhibits faster inversions (< 200 fs) and a more complex behaviour than expected from experimental data. The dynamic Jahn-Teller effect causes the high lability of [Cu(H2O)6]2+ with a ligand-exchange rate constant some orders or magnitude higher than its neighbouring ions NiII and ZnII. Nevertheless, no first-shell water exchange occurred during a 30-ps simulation. The structure of the hydrated ion is discussed in terms of radial distribution functions, coordination numbers, and various angular distributions and the dynamical properties as librational and vibrational motions and reorientational times were evaluated, which lead to detailed information about the first hydration shell. Second-shell water-exchange processes could be observed within the simulation time scale and yielded a mean ligand residence time of approximelty 20 ps." @default.
- W2148497715 created "2016-06-24" @default.
- W2148497715 creator A5025375284 @default.
- W2148497715 creator A5086287072 @default.
- W2148497715 date "2003-09-10" @default.
- W2148497715 modified "2023-10-17" @default.
- W2148497715 title "New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water" @default.
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- W2148497715 doi "https://doi.org/10.1002/cphc.200300659" @default.
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- W2148497715 hasPublicationYear "2003" @default.
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