Abstract
According to the data of quantum chemical calculations using the DFT method (B3LYP/6-311G*), dimethylsulfone (I), N,N-dimethylmethanesulfonamide (II) and N,N-dimethyltrifluoromethanesulfonamide (III) form with methanol and phenol H-complexes of two types: (1) having nonlinear structure and (2) bidentate complexes with participation of both oxygen atom lone pairs in the formation of the H-bond. The angle determining the directionality of the hydrogen bond with respect to the axis of the nearest lone electron pair of the SO2 group oxygen atom in the conformational isomers of these complexes falls within the range 3°–100°. Variation of the calculated values of Δν(OH) in the H-complexes is parallel to that observed in their IR spectra and reflects the decrease of basicity of the sulfonyl group in the order I > II > III.
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