Reactions of heterocumulenes with organometallic reagents: XXIV. Quantum-chemical study of the effect of the substituent nature at sulfur atom in buta-2,3-dienimidothioates on the direction of their structural transformations

Abstract

Applying B3LYP/6-31G(d,p) method we have performed a quantum-chemical study of structural transformations of propargyl and acetyl 2-methoxy-N-methylbuta-2,3-dienimidothioates (1-aza-1,3,4-trienes) into pyrroles and thiophenes. Heterocyclization mechanisms have been analyzed, thermodynamic and kinetic characteristics were obtained for the gradient channels of aza- and thiaheterocycles formation.