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Abstract:

The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6 -) has on the intermolecular interactions between charged oligothiophenes is investigated here using ab initio quantum chemistry methods. Counterions are explicitly included in the simulations of oxidized oligothiophenes and in the dimerization process. Our calculations provide quantitative and qualitative insight into the intermolecular interactions in oligothiophene-counterion systems and show that the intermolecular jr-stacking of oligothiophenes is not adversely affected by the presence of counterions and that in fact oligothiophene dimerization is further stabilized by their presence. © 2006 American Chemical Society.

Registro:

Documento: Artículo
Título:Effect of counterfoils on the interactions of charged oligothiophenes
Autor:Singh-Miller, N.E.; Scherlis, D.A.; Marzari, N.
Filiación:Department of Materials Science and Engineering, Institute for Soldier Nanotechnologies, Massachusetts Institute of Technology, Cambridge, MA 02139, United States
Departamento de Ouimica Inorganica, Analitica y Quimica Fisica, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. II, Buenos Aires (C1428EHA), Argentina
Palabras clave:Computer simulation; Dimerization; Fluorine compounds; Organic polymers; Oxidation; Reduction; Ab initio quantum chemistry methods; Counterions; Intermolecular interactions; Oligothiophenes; Aromatic compounds
Año:2006
Volumen:110
Número:49
Página de inicio:24822
Página de fin:24826
DOI: http://dx.doi.org/10.1021/jp063478j
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v110_n49_p24822_SinghMiller

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Citas:

---------- APA ----------
Singh-Miller, N.E., Scherlis, D.A. & Marzari, N. (2006) . Effect of counterfoils on the interactions of charged oligothiophenes. Journal of Physical Chemistry B, 110(49), 24822-24826.
http://dx.doi.org/10.1021/jp063478j
---------- CHICAGO ----------
Singh-Miller, N.E., Scherlis, D.A., Marzari, N. "Effect of counterfoils on the interactions of charged oligothiophenes" . Journal of Physical Chemistry B 110, no. 49 (2006) : 24822-24826.
http://dx.doi.org/10.1021/jp063478j
---------- MLA ----------
Singh-Miller, N.E., Scherlis, D.A., Marzari, N. "Effect of counterfoils on the interactions of charged oligothiophenes" . Journal of Physical Chemistry B, vol. 110, no. 49, 2006, pp. 24822-24826.
http://dx.doi.org/10.1021/jp063478j
---------- VANCOUVER ----------
Singh-Miller, N.E., Scherlis, D.A., Marzari, N. Effect of counterfoils on the interactions of charged oligothiophenes. J Phys Chem B. 2006;110(49):24822-24826.
http://dx.doi.org/10.1021/jp063478j