Water cluster for the simulation of hydration of organic compounds: Applying the DFT methodстатья
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Дата последнего поиска статьи во внешних источниках: 28 мая 2015 г.
Аннотация:A model of a D3 symmetry nanocluster consisting of 36 water molecules is developed. This model makes it possible to perform routine simulations
of the hydration of small- to medium-sized organic molecules in the cluster using the density functional method. The hydration
energies obtained agree with the available experimental data on the correlation coefficient R ≈ 0.83. The application of this model is considered with the examples of the conformational equilibrium of butane and 1,2-ethylenediamine
molecules in vacuo and in an aqueous phase, the proton affinity of methylamine and pyridine, stacking interaction in benzene
dimer, and proton transfer in the cluster.