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.