TY - JOUR
T1 - A QTAIM topological analysis of the P3HT-PCBM dimer
AU - Rodríguez, Juan I.
AU - Matta, Chérif F.
AU - Uribe, Emilbus A.
AU - Götz, Andreas W.
AU - Castillo-Alvarado, F. L.
AU - Molina-Brito, Bertha
N1 - Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2016/1/16
Y1 - 2016/1/16
N2 - 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.
AB - 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.
KW - Bader's quantum theory of atoms in molecule (QTAIM)
KW - Hydrogen bonding
KW - Photovoltaic cells
KW - Topological analysis of the electron density
KW - Weak bonding interactions
UR - http://www.scopus.com/inward/record.url?scp=84951732622&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2015.11.052
DO - 10.1016/j.cplett.2015.11.052
M3 - Artículo
SN - 0009-2614
VL - 644
SP - 157
EP - 162
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -