Molecular Structure of Complexes with Bifurcated Hydrogen Bond: II. Theoretical Study of Solvate H-Complexes Formed by the Cyclic Dimer of N-Methyltrifluoromethanesulfonamide

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.