Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method; Procedia Chemistry; Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015)
| Parent link: | Procedia Chemistry Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015).— 2015.— [P. 320-325] |
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| Autor kompanije: | |
| Daljnji autori: | , , , |
| Sažetak: | 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 |
| Jezik: | engleski |
| Izdano: |
2015
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| Teme: | |
| Online pristup: | http://dx.doi.org/10.1016/j.proche.2015.10.051 http://earchive.tpu.ru/handle/11683/15071 |
| Format: | Elektronički Poglavlje knjige |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=645394 |
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| 200 | 1 | |a Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method |f V. V. Bochkarev [et al.] | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: р. 325 (17 tit.)] | ||
| 330 | |a 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. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | 0 | |0 (RuTPU)RU\TPU\network\3889 |t Procedia Chemistry | |
| 463 | 0 | |0 (RuTPU)RU\TPU\network\10324 |t Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015) |o XVI International Scientific Conference dedicated to Professor L.P. Kulyov, 25-29 May 2015, Tomsk, Russia |f National Research Tomsk Polytechnic University (TPU) ; ed. E. I. Korotkova |v [P. 320-325] |d 2015 | |
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| 610 | 1 | |a конденсация | |
| 610 | 1 | |a механизмы | |
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| 701 | 1 | |a Bochkarev |b V. V. |c Chemical-technologist |c Associate Professor of Tomsk Polytechnic University, Candidate of chemical sciences |f 1948- |g Valery Vladimirovich |3 (RuTPU)RU\TPU\pers\31996 | |
| 701 | 1 | |a Soroka |b L. S. |c organic chemist |c Associate Professor of Tomsk Polytechnic University, Candidate of Chemical Sciences |f 1975- |g Ludmila Stanislavovna |3 (RuTPU)RU\TPU\pers\31295 |9 15473 | |
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