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A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids
dc.contributor.author | Casanovas, Jordi |
dc.contributor.author | Canales Gabriel, Manel |
dc.contributor.author | Ferreira, Carlos |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear |
dc.date.accessioned | 2010-07-20T15:39:23Z |
dc.date.available | 2010-07-20T15:39:23Z |
dc.date.created | 2009 |
dc.date.issued | 2009 |
dc.identifier.citation | Casanovas, J. [et al.]. A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids. "Journal of physical chemistry", 2009, vol. 113, p. 8795-8800. |
dc.identifier.issn | 0022-3654 |
dc.identifier.uri | http://hdl.handle.net/2117/8287 |
dc.description.abstract | 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. |
dc.format.extent | 6 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química |
dc.subject.lcsh | Chemistry--Experiments |
dc.title | A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids |
dc.type | Article |
dc.subject.lemac | Química -- Experiments |
dc.contributor.group | Universitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1021/jp904618a |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021/jp904618a |
dc.rights.access | Restricted access - publisher's policy |
local.identifier.drac | 2514768 |
dc.description.version | Postprint (published version) |
local.citation.author | Casanovas, J.; Canales, M.; Ferreira, C.; Alemán, C. |
local.citation.publicationName | Journal of physical chemistry |
local.citation.volume | 113 |
local.citation.startingPage | 8795 |
local.citation.endingPage | 8800 |
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