Solvent isotope effects on the hydration of alkaline cations: H/D secondary isotope effects on electrostatic interactions

摘要

We investigate H/D secondary isotope effects on the binding energies of water alkaline cation complexes, Alk~+ (X_2O)_n (X = H, D; Alk = Li, Na, K; n = 1 ? 4), using the any particle molecular orbital approach. Our results reveal that deuteration reduces water's capacity to solvate alkaline cations. An explanation to this behaviour is proposed in terms of the observed changes in distances, partial charges, electrostatic potentials and polarisation induced by deuteration.