Effect of counterfoils on the interactions of charged oligothiophenes

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 he...

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Autores principales:	Singh-Miller, N.E., Scherlis, D.A., Marzari, N.
Formato:	JOUR
Materias:	Computer simulation Dimerization Fluorine compounds Organic polymers Oxidation Reduction Ab initio quantum chemistry methods Counterions Intermolecular interactions Oligothiophenes Aromatic compounds
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_15206106_v110_n49_p24822_SinghMiller
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_15206106_v110_n49_p24822_SinghMiller
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spelling	todo:paper_15206106_v110_n49_p24822_SinghMiller2023-10-03T16:20:11Z Effect of counterfoils on the interactions of charged oligothiophenes Singh-Miller, N.E. Scherlis, D.A. Marzari, N. Computer simulation Dimerization Fluorine compounds Organic polymers Oxidation Reduction Ab initio quantum chemistry methods Counterions Intermolecular interactions Oligothiophenes Aromatic compounds 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_15206106_v110_n49_p24822_SinghMiller
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Computer simulation Dimerization Fluorine compounds Organic polymers Oxidation Reduction Ab initio quantum chemistry methods Counterions Intermolecular interactions Oligothiophenes Aromatic compounds
spellingShingle	Computer simulation Dimerization Fluorine compounds Organic polymers Oxidation Reduction Ab initio quantum chemistry methods Counterions Intermolecular interactions Oligothiophenes Aromatic compounds Singh-Miller, N.E. Scherlis, D.A. Marzari, N. Effect of counterfoils on the interactions of charged oligothiophenes
topic_facet	Computer simulation Dimerization Fluorine compounds Organic polymers Oxidation Reduction Ab initio quantum chemistry methods Counterions Intermolecular interactions Oligothiophenes Aromatic compounds
description	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.
format	JOUR
author	Singh-Miller, N.E. Scherlis, D.A. Marzari, N.
author_facet	Singh-Miller, N.E. Scherlis, D.A. Marzari, N.
author_sort	Singh-Miller, N.E.
title	Effect of counterfoils on the interactions of charged oligothiophenes
title_short	Effect of counterfoils on the interactions of charged oligothiophenes
title_full	Effect of counterfoils on the interactions of charged oligothiophenes
title_fullStr	Effect of counterfoils on the interactions of charged oligothiophenes
title_full_unstemmed	Effect of counterfoils on the interactions of charged oligothiophenes
title_sort	effect of counterfoils on the interactions of charged oligothiophenes
url	http://hdl.handle.net/20.500.12110/paper_15206106_v110_n49_p24822_SinghMiller
work_keys_str_mv	AT singhmillerne effectofcounterfoilsontheinteractionsofchargedoligothiophenes AT scherlisda effectofcounterfoilsontheinteractionsofchargedoligothiophenes AT marzarin effectofcounterfoilsontheinteractionsofchargedoligothiophenes
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Effect of counterfoils on the interactions of charged oligothiophenes

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