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A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids

Autor
Casanovas Salas, Jordi; Canales, M.; Ferreira, C.A.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry A
Data de publicació
2009
Volum
113
Pàgina inicial
8795
Pàgina final
8800
DOI
https://doi.org/10.1021/jp904618a Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/8287 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp904618a Obrir en finestra nova
Resum
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/...
Citació
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.
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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