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Title: | Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method |
Authors: | Bochkarev, Valery Vladimirovich Soroka, Ludmila Stanislavovna Klimova, T. A. Velikorechina, L. E. |
Keywords: | анилины; дифениламин; конденсация; механизмы; моделирование |
Issue Date: | 2015 |
Publisher: | Elsevier |
Citation: | Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method / V. V. Bochkarev [et al.] // Procedia Chemistry. — 2015. — Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015) : XVI International Scientific Conference dedicated to Professor L.P. Kulyov, 25-29 May 2015, Tomsk, Russia. — [P. 320-325]. |
Abstract: | 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 ?-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. |
URI: | http://earchive.tpu.ru/handle/11683/15071 |
Appears in Collections: | Материалы конференций |
Files in This Item:
File | Description | Size | Format | |
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j.proche.2015.10.051.pdf | 650,3 kB | Adobe PDF | View/Open |
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