Trends in geometry, stability, intermolecular interaction, cooperativity in complexes of dimethyl sulfide with three water molecules

Tóm tắt

Interactions of dimethyl sulfide with three water which 4 significantly stable complexes are thoroughly investigated. Interaction energies including both ZPE and BSSE corrections range from -39.5 to -60.5 kJ.mol-1. The cooperative energies of obtained complexes are significantly positive, indicating that there is a large cooperative between types of hydrogen bonds. By vibrational and NBO analyses, it is found that the magnitude of stretching frequency red-shift of O−H bonds in the O−H∙∙∙S(O) hydrogen bonds is enhanced, whereas the extent of stretching frequency blue-shift of C−H in the C−H∙∙∙O hydrogen bonds is weakend when the cooperativity of hydrogen bonds happens.. Remarkably, the overall stabilization energy of each complexes is determined by the C−H∙∙∙O,  O−H∙∙∙S and O−H∙∙∙O hydrogen bonds, in which the latter plays a larger role.

Từ khóa: Dimethyl sulfide. Blue/red-shifting hydrogen bond. Interaction energy. NBO analysis.

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