Supramolecular Structure of Sulfonamide-Substituted Silatranes: Quantum Chemical DFT Calculations
Chipanina N.N. Adamovich S.N. Nalibayeva A.M. Abdikalykov Y.N. Oznobikhina L.P. Oborina E.N. Rozentsveig I.B.
November 2024Multidisciplinary Digital Publishing Institute (MDPI)
International Journal of Molecular Sciences
2024#25Issue 22
The supramolecular structure of the crystal products–N-[2-chloro-2-(silatranyl)ethyl]-4-nitro-benzenesulfonamide 4d and N-chloro-N-[2-chloro-1-(silatran-1-yl-methyl)ethyl]benzene-sulfonamide 5a was established by X-ray diffraction analysis data, FTIR spectroscopy and DFT quantum chemical calculations. Their crystal lattice is formed by cyclic dimers with intermolecular hydrogen NH∙∙∙O-Si bonds and CH∙∙∙O=S short contacts. The distribution of electron density in the monomers was determined using quantum chemical calculations of their molecular electrostatic potential (MESP) in an isolated state (in gas) and in a polar medium. The transition from covalent N–Si bonds in crystal compounds and polar medium to non-covalent N∙∙∙Si bonds happened while performing the calculations on the monomer molecules and their dimers in gas. The effect of intermolecular interactions on the strength of the N–Si and N∙∙∙Si bonds in molecules was evaluated through calculations of their complexes with H2O and DMSO.
DFT calculation , FTIR , silatrane , sulfonamide , X-ray
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A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky Street, Irkutsk, 664033, Russian Federation
D.V. Sokolsky Institute of Fuel, Catalysis and Electrochemistry, 142 Kunayev Street, Almaty, 050010, Kazakhstan
A.E. Favorsky Irkutsk Institute of Chemistry
D.V. Sokolsky Institute of Fuel
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