Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method; Procedia Chemistry; Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015)

Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method; Procedia Chemistry; Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015)

Dades bibliogràfiques
Parent link:	Procedia Chemistry Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015).— 2015.— [P. 320-325]
Autor corporatiu:	Национальный исследовательский Томский политехнический университет (ТПУ) Институт природных ресурсов (ИПР) Кафедра технологии органических веществ и полимерных материалов (ТОВПМ)
Altres autors:	Bochkarev V. V. Valery Vladimirovich, Soroka L. S. Ludmila Stanislavovna, Klimova T. A., Velikorechina L. E.
Sumari:	Title screen Modeling of the condensation reaction to diphenylamine was carried out by PM7 method with acid catalysts: tetrafluoroborate, oxytrifluoroborate and anilinium oxytetratrifluoroborate. The calculated data prove that the formation of a few protonated forms of aniline is possible during the reaction of aniline with acids. Only positively charged p- and o-[sigma]-complexes are capable of further interaction with aniline. The stage of intramolecular proton transfer from the primary to the secondary amino groups of intermediates of aniline reaction with proton aniline σ-complex determines the condensation rate of aniline to diphenylamine with acid catalysts. A catalyst anion can form ionic and ion-dipole complexes with reaction mixture components and can influence the distribution of electron density in reactants and their reactivity with its field. Режим доступа: по договору с организацией-держателем ресурса
Idioma:	anglès
Publicat:	2015
Matèries:	электронный ресурс труды учёных ТПУ анилины дифениламин конденсация механизмы моделирование
Accés en línia:	http://dx.doi.org/10.1016/j.proche.2015.10.051 http://earchive.tpu.ru/handle/11683/15071
Format:	Electrònic Capítol de llibre
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=645394

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