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Response of crown ether functionalized polythiophenes to alkaline ions

Autor
Zanuy, D.; Preat, J.; Perpète, Eric A.; Aleman, C.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2012-04-19
Volum
116
Número
15
Pàgina inicial
4575
Pàgina final
4583
DOI
https://doi.org/10.1021/jp209959a Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/16530 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp209959a Obrir en finestra nova
Resum
The sensing response of 15-crown-5-ether functionalized polythiophene to Li+, Na+, and K+ has been investigated at the atomistic level using molecular dynamics simulations. The stability associated with all the identified binding sites has been corroborated by quantum mechanical calculations. Although the cavity of the macrocycle is not the most visited binding site, such receptor is responsible of the selective sensing response of this polythiophene derivative. PF6– counterions reduce the mob...
Citació
Zanuy, D. [et al.]. Response of crown ether functionalized polythiophenes to alkaline ions. "Journal of physical chemistry B", 19 Abril 2012, vol. 116, núm. 15, p. 4575-4583.
Paraules clau
Alkaline cations, Alkaline ions, Atomistic levels, Binding process, Bound state, Counterions, Electrostatic repulsion, Entropic contributions, Free state, Functionalized, Macrocycles, Molecular dynamics simulations, Poly-thiophene, Polythiophene derivatives, Quantum mechanical levels, Quantum-mechanical calculation, Relative entropy, Repeating unit, Selective sensing, Sensing response
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

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