Computational study of the catalytic olefination reaction

Catalytic olefination of hydrazones was computed to proceed with effective activation barrier of 19.9kcal mol^–1. Initially the catalyst- assisted abstraction of Cl^– anion from CCl₄ occurs that is accompanied by simultaneous C–C bond formation; then proton is eliminated by ammonia present in the reaction mixture yielding a neutral intermediate; the second CuCl-assisted abstraction of Cl^– anion from CCl₃ group is followed by synchronous reaction that affords the olefination product and releases N₂ together with CuCl.HCl.