A QTAIM topological analysis of the P3HT–PCBM dimer

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dc.contributor.authorRodríguez, Juan I.spa
dc.contributor.authorMattab, Chérif F.spa
dc.contributor.authorUribe, Emilbus A.spa
dc.contributor.authorGötzd, Andreas W.spa
dc.contributor.authorCastillo-Alvarado, F.L.spa
dc.contributor.authorMolina-Brito, Berthaspa
dc.coverage.campusCRAI-USTA Bogotáspa
dc.date.accessioned2019-12-17T15:57:06Zspa
dc.date.available2019-12-17T15:57:06Zspa
dc.date.issued2015-12-12spa
dc.description.abstracttIn order to cast some light onto the nature of the chemical bonding between a 8-unit oligomer of thepoly(3-hexylthiophene) (P3HT) and the fullerene derivative [6,6]-phenyl-C61-butyric acid methyl ester(PCBM) in the two stables isomers reported recently [I. Gutiérrez-González, B. Molina-Brito, A.W. Götz,F.L. Castillo-Alvarado, J.I. Rodríguez, Chem. Phys. Lett. 612, 234 (2014)], we have performed a Bader’squantum theory of atoms in molecules (QTAIM) analysis. According to QTAIM, no covalent bonds areformed between P3HT and PCBM, and hydrogen and stacking interactions account for about 90% and 10%of the total number of bonds between P3HT and PCBM, respectively.spa
dc.description.domainhttp://unidadinvestigacion.usta.edu.cospa
dc.format.mimetypeapplication/pdfspa
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2015.11.052spa
dc.identifier.urihttp://hdl.handle.net/11634/20401
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dc.rightsAtribución-NoComercial-CompartirIgual 2.5 Colombia*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/2.5/co/*
dc.subject.keywordPhotovoltaic cellsspa
dc.subject.keywordWeak bonding interactionsspa
dc.subject.keywordHydrogen bondingspa
dc.subject.keywordTopological analysis of the electron densityspa
dc.subject.keywordBader’s quantum theory of atoms inmolecule (QTAIM)spa
dc.titleA QTAIM topological analysis of the P3HT–PCBM dimerspa
dc.type.categoryGeneración de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicosspa

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