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A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids
Casanovas, Jordi; Canales Gabriel, Manel; Ferreira, Carlos; Alemán Llansó, Carlos
Universitat Politècnica de Catalunya. Departament d'Enginyeria Química; Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada; Universitat Politècnica de Catalunya. IMEM - Innovació en Materials i Enginyeria Molecular
The interaction of polyaniline with alkylsulfonate dopants have been investigated at the atomic level using quantum mechanical methods. Calculations have been performed on complexes formed by dopant molecules with an alkyl group ranging from methyl to nonyl and model oligoanilines of different sizes. The stabilization provided by the formation of the alkylsulfonate···oligoaniline complexes (70−90 kcal/mol) is significantly higher than that found for conventional hydrogen bonds (5−12 kcal/mol) but lower than that obtained for methylsulfate···alkylammonium and methylsulfate···Na+ systems (120−135 kcal/mol). On the other hand, the influence of size of the alkyl group contained in the dopant on the interaction is practically negligible, whereas, in opposition, the number of aniline units used to represent polyaniline significantly affects the energetics of the interaction. Specifically, the interaction energy of an alkyl-dopant molecule and an infinite polyaniline chain has been predicted to be around −65 kcal/mol. The overall results allow the conclusion that the interaction between alkylsulfonate dopants and polyaniline is a very local phenomenon.
Àrees temàtiques de la UPC::Enginyeria química
Química -- Experiments
Attribution-NonCommercial-NoDerivs 3.0 Spain

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