Abstract
In order to cast some light onto the nature of the chemical bonding between a 8-unit oligomer of the poly(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's quantum theory of atoms in molecules (QTAIM) analysis. According to QTAIM, no covalent bonds are formed 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.
Translated title of the contribution | Un análisis topológico QTAIM del dímero P3HT-PCBM |
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Original language | English |
Pages (from-to) | 55-66 |
Number of pages | 12 |
Journal | Chemical Physics Letters |
Volume | 644 |
DOIs | |
State | Published - 16 Jan 2016 |
Keywords
- Bader's quantum theory of atoms in molecule (QTAIM)
- Hydrogen bonding
- Photovoltaic cells
- Topological analysis of the electron density
- Weak bonding interactions