The role of London dispersion interactions in strong and moderate intermolecular hydrogen bondsстатья
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Дата последнего поиска статьи во внешних источниках: 16 ноября 2017 г.
Аннотация:Two variants of density functional theory computations have been applied to characterization of hydrogen bonds of the 1-(2-hydroxylethyl)-3-methylimidazolium acetate ([C2OHmim][OAc]), i.e. with and without inclusion of dispersion interactions. A comparison of the results demonstrates that London dispersion interactions have very little impact on the energetical, geometrical, infrared spectroscopic and electron density parameters of charge-assisted intermolecular hydrogen bonds functioning both in the crystal of the [C2OHmim][OAc] and in the isolated [C2OHmim]+ [OAc] ion pairs.