Structure of Bis(trifluoromethanesulfonyl)imide in Inert and Protophilic Media

摘要

According to the data of IR spectroscopy, dielectrometry, and HF/6-31G~(**), B3LYP/6-311G~(**) quantum chemical calculations bis(trifluoromethanesulfonyl)imide (CF3SO2)2NH in nonpolar medium (CCl4) exists as an H-complex formed by its molecules in two tautomeric (NH and OH) forms. In a polar medium (CH2Cl2) linear chain polyassociates with a bifurcate hydrogen bond are formed similar to those existing in the crystal. In the presence of protophilic solvents ion pairs consisting of the protonated molecule of the base and dimeric anion of bis(trifluoromethanesulfonyl)imide are formed.