Abstract
Three models of the kaolinite:dimethylsulfoxide intercalate with 25, 50, and 100% saturation of dimethylsulfoxide (DMSO) have been investigated by means of density functional theory (DFT, fully periodic approach). The analysis of interatomic distances was used to characterize interactions between DMSO molecules and kaolinite layers. It was found that the most dominant forces in the formation of stable intercalates are the hydrogen bonds formed between the sulfonyl oxygen atom and surface hydroxyl groups. Weak hydrogen bonds, formed between the methyl groups and oxygen atoms of both adjacent layers, play an important role in the final localization and stabilization of the DMSO molecule in the interlayer space. Very good agreement was obtained between calculated (13.0 and 15.2 kJ mol-1) and experimental (13.0 and 16.5 kJ mol-1) energetic barriers for the free rotations of both methyl groups of the intercalated DMSO molecule. The calculation of the reaction energy of the intercalation process has shown a rel...
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