Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
240334 | Procedia Chemistry | 2015 | 6 Pages |
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-σ-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.