Abstract
According to the DFT calculations (B3LYP/6-31G*), the structure of solvate complexes formed by N-methyltrifluoromethanesulfonamide with phosgene, formaldehyde, and DMSO and the mode of hydrogen bonding therein (two-center or bifurcate three-center) depend on the proton affinity of the onium base and composition of the complex. The 1 : 1 cyclic dimer–phosgene complex and 1 : 2 cyclic dimer–formaldehyde complex are stabilized by one or two bifurcated hydrogen bonds, respectively.
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Chipanina, N.N., Shainyan, B.A., Sherstyannikova, L.V. et al. Molecular Structure of Complexes with Bifurcated Hydrogen Bond: II. Theoretical Study of Solvate H-Complexes Formed by the Cyclic Dimer of N-Methyltrifluoromethanesulfonamide. Russian Journal of Organic Chemistry 40, 301–306 (2004). https://doi.org/10.1023/B:RUJO.0000034961.23036.a6
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DOI: https://doi.org/10.1023/B:RUJO.0000034961.23036.a6