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Polymers (Basel). 2017 Dec 27;10(1). pii: E30. doi: 10.3390/polym10010030.

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

Zhang B1,2, Xu Y3, Zhu L4, Zhou S5, Liao Y6, Zhou K7, Yao J8,9, Dai S10,11.

Author information

1
Beijing Key Laboratory of Energy Security and Clean Utilization, North China Electric Power University, Beijing 102206, China. 51101869@ncepu.edu.cn.
2
Beijing Key Laboratory of Novel Thin Film Solar Cells, North China Electric Power University, Beijing 102206, China. 51101869@ncepu.edu.cn.
3
School of Renewable Energy, North China Electric Power University, Beijing 102206, China. melody.xu213@gmail.com.
4
School of Renewable Energy, North China Electric Power University, Beijing 102206, China. zllamber@163.com.
5
School of Renewable Energy, North China Electric Power University, Beijing 102206, China. sjwzzsj@126.com.
6
School of Renewable Energy, North China Electric Power University, Beijing 102206, China. lyj_1633@163.com.
7
School of Renewable Energy, North China Electric Power University, Beijing 102206, China. kaixuan.z1029@gmail.com.
8
Beijing Key Laboratory of Energy Security and Clean Utilization, North China Electric Power University, Beijing 102206, China. jianxiyao@ncepu.edu.cn.
9
Beijing Key Laboratory of Novel Thin Film Solar Cells, North China Electric Power University, Beijing 102206, China. jianxiyao@ncepu.edu.cn.
10
Beijing Key Laboratory of Novel Thin Film Solar Cells, North China Electric Power University, Beijing 102206, China. sydai@ncepu.edu.cn.
11
School of Renewable Energy, North China Electric Power University, Beijing 102206, China. sydai@ncepu.edu.cn.

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.

KEYWORDS:

molecular dynamics; molecular mechanics/quantum mechanics; oligothiophene molecules; packing mode; quantum mechanics; reorganization energy

Conflict of interest statement

The authors declare no conflict of interest. The founding sponsors had no role in the design of the study; in the collection, analyses, or interpretation of data; in the writing of the manuscript, and in the decision to publish the results.

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