A QTAIM topological analysis of the P3HT-PCBM dimer

Juan I. Rodríguez; Chérif F. Matta; Emilbus A. Uribe; Andreas W. Götz; F. L. Castillo-Alvarado; Bertha Molina-Brito

doi:10.1016/j.cplett.2015.11.052

A QTAIM topological analysis of the P3HT-PCBM dimer

Juan I. Rodríguez, Chérif F. Matta, Emilbus A. Uribe, Andreas W. Götz, F. L. Castillo-Alvarado, Bertha Molina-Brito

Escuela Superior de Física y Matemáticas (ESFM)

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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.

Original language	English
Pages (from-to)	157-162
Number of pages	6
Journal	Chemical Physics Letters
Volume	644
DOIs	https://doi.org/10.1016/j.cplett.2015.11.052
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

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10.1016/j.cplett.2015.11.052

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title = "A QTAIM topological analysis of the P3HT-PCBM dimer",

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. Guti{\'e}rrez-Gonz{\'a}lez, B. Molina-Brito, A.W. G{\"o}tz, F.L. Castillo-Alvarado, J.I. Rodr{\'i}guez, 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.",

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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

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

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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 -

A QTAIM topological analysis of the P3HT-PCBM dimer

Abstract

Keywords

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