Ab initio modeling of S-N Claisen rearrangement of azines and azoles
Автор: Frolov Alexey Lydvikovich, Kim Dmitriy Gymnanovich
Журнал: Вестник Южно-Уральского государственного университета. Серия: Химия @vestnik-susu-chemistry
Рубрика: Органическая химия
Статья в выпуске: 31 (207), 2010 года.
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Quantum chemical modeling of Claisen rearrangement of heterocyclic compounds S-allyl substituents was carried out. Transition complexes geometry was examined. Kinetic and thermodynamic parameters of reaction were estimated. Regression models describing activation energy and the gap between products and reactants.
Reaction modeling, intrinsic reaction coordinate method, gonzales-schlegel method, claisen rearrangment, allylthioazoles, allylthioazines, methods of quantum chemistry
Короткий адрес: https://sciup.org/147160169
IDR: 147160169
