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Polymers 2018, 10(1), 30; https://doi.org/10.3390/polym10010030

Theoretical Evaluation of the Influence of Molecular Packing Mode on the Intramolecular Reorganization Energy of Oligothiophene Molecules

1
Beijing Key Laboratory of Energy Security and Clean Utilization, North China Electric Power University, Beijing 102206, China
2
Beijing Key Laboratory of Novel Thin Film Solar Cells, North China Electric Power University, Beijing 102206, China
3
School of Renewable Energy, North China Electric Power University, Beijing 102206, China
*
Authors to whom correspondence should be addressed.
Received: 16 November 2017 / Revised: 19 December 2017 / Accepted: 20 December 2017 / Published: 27 December 2017
(This article belongs to the Special Issue Polymer Solar Cells)
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Abstract

Accurate determination of the relationships among packing mode, molecular structure and charge transfer mobility for oligothiophene analogues has been significantly impeded, due to the lack of crystal structure information. In the current study, molecular dynamics (MD) were used to investigate the packing mode of non-, methyl- and ethyl-substituted poly(3-alkylthiophenes) (P3ATs). Obvious conformational changes were observed when comparing the packed and isolated oligothiophene molecules, indicating the important influence of packing mode on the geometric structures of these materials. Considering the crucial role played by reorganization energy (RE) in the charge transfer process, both quantum mechanics (QM) and quantum mechanics/molecular mechanics (QM/MM) were performed to examine the impact of different conformations on energy. Our simulations revealed that the geometric structures have distinct effects on the RE. Our data suggest that MD could give a reliable packing mode of oligothiophene analogues, and that QM/MM is indispensable for precisely estimating RE. View Full-Text
Keywords: oligothiophene molecules; molecular dynamics; quantum mechanics; molecular mechanics/quantum mechanics; packing mode; reorganization energy oligothiophene molecules; molecular dynamics; quantum mechanics; molecular mechanics/quantum mechanics; packing mode; reorganization energy
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Zhang, B.; Xu, Y.; Zhu, L.; Zhou, S.; Liao, Y.; Zhou, K.; Yao, J.; Dai, S. Theoretical Evaluation of the Influence of Molecular Packing Mode on the Intramolecular Reorganization Energy of Oligothiophene Molecules. Polymers 2018, 10, 30.

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