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• W3205200792 endingPage "131676" @default.
• W3205200792 startingPage "131676" @default.
• W3205200792 abstract "According to X-ray analysis, the molecules of N-{[2,2-dimethyl-1-cyclohexyl-4-(cyclohexylimino)azetidin-3-ylidene]methyl}trifluoromethanesulfonamide 1 in the crystal form 3D structure by weak S=O···Н–С and C–F···H–C interactions, whereas the FTIR data are indicative of the presence of more stable self-associates with strong S=O···Н–N hydrogen bonds both in the solid state and in solution. Their formation in solution is explained by the possibility for the dissolved molecules to adopt the appropriate conformation. However, different supramolecular structure was also found in the crystal (X-ray) and in the powder (FTIR in KBr or FTIR-ATR). The comparison of the data of IR spectroscopy and DFT calculations shows that amide 1 most likely exists in solution as a mixture of monomeric molecules and cyclic dimers formed via hydrogen bonds S=O···Н–N. The S=O···Н–N hydrogen bonds energies estimated from the energies of dimerization and by the AIM analysis are in good agreement being close to ∼6 kcal/mol." @default.
• W3205200792 created "2021-10-25" @default.
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• W3205200792 date "2022-02-01" @default.
• W3205200792 modified "2023-10-18" @default.
• W3205200792 title "Supramolecular structure of the product of unusual [2C=C + 2C=N] cycloaddition of dicyclohexylcarbodiimide to N-(3-methylbut-2-en-1-ylidene)triflamide" @default.
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• W3205200792 doi "https://doi.org/10.1016/j.molstruc.2021.131676" @default.
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