Kinetics and mechanism of the Barton–Kellogg olefination: a computational DFT study using CTST theory and topological approaches

Abstract

The kinetics and mechanism of the Barton-Kellogg olefination have been studied theoretically. In particular, the detailed mechanism of the reaction of tetrahydro-4H-thiopyran-4-thione (R1) and 4-diazotetrahydro-2H-thiopyran (R2) forming 2,2',3,3',5,5',6,6'-octahydro-4,4'-bithiopyranylidene (P5) was...