Computational study of the catalytic olefination reaction

作者：Gridnev Ilya D^*; Shastin Aleksey V; Muzalevskiy Vasiliy M; Balenkova Elizabeth S; Nenajdenko Valentine G

来源：Mendeleev Communications, 2014, 24(6): 340-341.

DOI：10.1016/j.mencom.2014.11.008

Catalytic olefination of hythazones was computed to proceed with effective activation barrier of 19.9 kcal 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 N-2 together with CuCl center dot HCl.

• 出版日期2014-12