MECHANISTIC INSIGHT ON THE ADDITION OF 2,2,2-TRIFLUORODIAZOETHANE TO 3-TRIFLUOROMETHYL-2<i>H</i>-THIETE 1,1-DIOXIDE

Abstract

The molecular mechanism of the addition of 2,2,2-trifluorodiazoethane to 3-trifluoromethyl-2H-thiete 1,1-dioxide was investigated on the basis of the wb97xd/6-311G(d,p) (PCM) computational study. It was found that this process exhibits a pronounced nonpolar nature. From the mechanistic point of view the reaction should be regarded as a domino multistep process including four elemental pseudocyclic reactions, initiated by a full regio- and stereoselective (3+2) cycloaddition.