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

摘要

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.