Computational study of the catalytic olefination reaction

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 reac...

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Veröffentlicht in:Mendeleev communications 2014-11, Vol.24 (6), p.340-341
Hauptverfasser: Gridnev, Ilya D., Shastin, Aleksey V., Muzalevskiy, Vasiliy M., Balenkova, Elizabeth S., Nenajdenko, Valentine G.
Format: Artikel
Sprache:eng
Schlagworte:
Anions
Bonding
Carbon tetrachloride
Carbon-carbon composites
Catalysis
Catalysts
Computation
Synchronous
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container_end_page 341
container_issue 6
container_start_page 340
container_title Mendeleev communications
container_volume 24
creator Gridnev, Ilya D.
Shastin, Aleksey V.
Muzalevskiy, Vasiliy M.
Balenkova, Elizabeth S.
Nenajdenko, Valentine G.
description 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.
doi_str_mv 10.1016/j.mencom.2014.11.008
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subjects Anions
Bonding
Carbon tetrachloride
Carbon-carbon composites
Catalysis
Catalysts
Computation
Synchronous
title Computational study of the catalytic olefination reaction
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