Rodríguez, Juan I.Mattab, Chérif F.Uribe, Emilbus A.Götzd, Andreas W.Castillo-Alvarado, F.L.Molina-Brito, Bertha2019-12-172019-12-172015-12-12http://hdl.handle.net/11634/20401tIn 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.application/pdfAtribución-NoComercial-CompartirIgual 2.5 Colombiahttp://creativecommons.org/licenses/by-nc-sa/2.5/co/Photovoltaic cellsWeak bonding interactionsHydrogen bondingTopological analysis of the electron densityBader’s quantum theory of atoms inmolecule (QTAIM)https://doi.org/10.1016/j.cplett.2015.11.052Generación de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicos