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Computational study of the catalytic olefination reaction

Ilya Dmitrievich Gridnev 1
Ilya Dmitrievich Gridnev
, 
Aleksey Vladimirovich Shastin 2
Aleksey Vladimirovich Shastin
, 
Vasilii Mikhailovich Muzalevskiy 3
Vasilii Mikhailovich Muzalevskiy
, 
Elizabeth Sergeevna Balenkova 3
Elizabeth Sergeevna Balenkova
, 
Valentin Georgievich Nenajdenko 3, 4
Valentin Georgievich Nenajdenko
10.1016/j.mencom.2014.11.008
Published 2014-10-30
Communication , Volume 24, Issue 6, 340-341
3
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Gridnev I. D. et al. Computational study of the catalytic olefination reaction // Mendeleev Communications. 2014. Vol. 24. No. 6. pp. 340-341.
GOST all authors (up to 50) Copy
Gridnev I. D., Shastin A. V., Muzalevskiy V. M., Balenkova E. S., Nenajdenko V. G. Computational study of the catalytic olefination reaction // Mendeleev Communications. 2014. Vol. 24. No. 6. pp. 340-341.
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TY - JOUR
DO - 10.1016/j.mencom.2014.11.008
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2014.11.008
TI - Computational study of the catalytic olefination reaction
T2 - Mendeleev Communications
AU - Gridnev, Ilya Dmitrievich
AU - Shastin, Aleksey Vladimirovich
AU - Muzalevskiy, Vasilii Mikhailovich
AU - Balenkova, Elizabeth Sergeevna
AU - Nenajdenko, Valentin Georgievich
PY - 2014
DA - 2014/10/30
PB - Mendeleev Communications
SP - 340-341
IS - 6
VL - 24
ER -
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@article{2014_Gridnev,
author = {Ilya Dmitrievich Gridnev and Aleksey Vladimirovich Shastin and Vasilii Mikhailovich Muzalevskiy and Elizabeth Sergeevna Balenkova and Valentin Georgievich Nenajdenko},
title = {Computational study of the catalytic olefination reaction},
journal = {Mendeleev Communications},
year = {2014},
volume = {24},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2014.11.008},
number = {6},
pages = {340--341},
doi = {10.1016/j.mencom.2014.11.008}
}
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Gridnev, Ilya Dmitrievich, et al. “Computational study of the catalytic olefination reaction.” Mendeleev Communications, vol. 24, no. 6, Oct. 2014, pp. 340-341. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2014.11.008.

Abstract

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.

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