Theoretical Evaluation of the Influence of Molecular Packing Mode on the Intramolecular Reorganization Energy of Oligothiophene Molecules
| Autor: | Bing Zhang, Shijie Zhou, Jianxi Yao, Lilin Zhu, Songyuan Dai, Yinjie Liao, Kaixuan Zhou, Yingxue Xu |
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| Rok vydání: | 2017 |
| Předmět: |
Materials science
Polymers and Plastics reorganization energy 02 engineering and technology Crystal structure 010402 general chemistry 01 natural sciences Molecular mechanics Article oligothiophene molecules lcsh:QD241-441 Molecular dynamics lcsh:Organic chemistry Molecule molecular mechanics/quantum mechanics quantum mechanics Mode (statistics) molecular dynamics packing mode Charge (physics) General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Chemical physics Intramolecular force 0210 nano-technology |
| Zdroj: | Polymers; Volume 10; Issue 1; Pages: 30 Polymers, Vol 10, Iss 1, p 30 (2017) Polymers |
| ISSN: | 2073-4360 |
| DOI: | 10.3390/polym10010030 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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