Hydration pattern: The involvement of transition metal atoms as proton acceptors in hydrogen bonding interactions has been revealed recently by neutron diffraction studies. Here, by a realistic model system we show computationally that indeed such interaction hold in solution, although the picture of the solvation shell arising from simulations is more complex than what may be inferred from crystal data and quantum chemical calculations based on small size models (see picture). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
|Publication status||Published - 20 Jun 2011|
- ab initio calculations
- hydrogen bonds
- molecular dynamics