Modeling of the Aniline with Nitrobenzene Reaction by PM6 Method

Modeling of the Aniline with Nitrobenzene Reaction by PM6 Method

Bibliographic Details
Parent link:Procedia Chemistry
Vol. 10 : Chemistry and Chemical Engineering in XXI century.— 2014.— [P. 58-63]
Main Author: Klimova T. A. Tatjyana Aleksandrovna
Corporate Author: Национальный исследовательский Томский политехнический университет (ТПУ) Институт природных ресурсов (ИПР) Кафедра технологии органических веществ и полимерных материалов (ТОВПМ)
Other Authors: Bochkarev V. V. Valery Vladimirovich, Soroka L. S. Ludmila Stanislavovna
Summary:Title screen
Modeling of the aniline with nitrobenzene reaction was carried out by PM6 method with tetramethylammonium hydroxide. Calculated data prove that the stage of transfer of hydride ion from the p-[sigma]-complex to the acceptor, i.e. nitrobenzene or 4- nitrodiphenylamine determines the rate of aniline with nitrobenzene condensation. Herein, intermolecular transfer mechanism that has lower activation energy is the most likely one if compared with intramolecular mechanism. It is shown that tetramethylammonium cation can form ionic and ion-dipole complexes with the components of the reaction mixture and its field influences the distribution of electron density in the reactants and their reactivity.
Режим доступа: по договору с организацией-держателем ресурса
Published: 2014
Subjects:
электронный ресурс
труды учёных ТПУ
моделирование
анилин
нитробензол
электронная плотность
реагенты
межмолекулярные реакции
реакционные смеси
энергия активации
aniline
nitrobenzene
4-nitrodiphenylamine
4-nitrosodiphenylamine
condensation
mechanism
modeling
PM6 method
Online Access:http://dx.doi.org/10.1016/j.proche.2014.10.012
http://earchive.tpu.ru/handle/11683/35471
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=639453

Internet

http://dx.doi.org/10.1016/j.proche.2014.10.012
http://earchive.tpu.ru/handle/11683/35471

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