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Local structure of liquid water through NMR parameters


water

A snapshot of a 32-molecule first-principles molecular dynamics simulation of liquid water at ambient conditions. By feeding in snapshots to quantum chemical electronic structure calculation of NMR parameters, the solvation effects on the NMR observables (such as the gas-to-liquid chemical shifts) can be mapped out. It turns out that the structure of particularly the first coordination shell of a solvated water molecule has important consequences on the NMR observables of the solute. Hence, NMR parameters may be used to obtain information about the controversial local structure (coordination number) of liquid water. An example of the hydrogen shielding tensor (ppm) of water in the gas phase and in liquid.

tensor_750

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