Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method
| Parent link: | Procedia Chemistry Vol. 15 : Chemistry and Chemical Engineering in XXI century (CCE 2015).— 2015.— [P. 320-325] |
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| Corporate Author: | |
| Other Authors: | , , , |
| Summary: | 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 |
| Language: | English |
| Published: |
2015
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| Subjects: | |
| Online Access: | http://dx.doi.org/10.1016/j.proche.2015.10.051 http://earchive.tpu.ru/handle/11683/15071 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=645394 |