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

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

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 p...

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Bibliographic Details
Main Authors: Bing Zhang, Yingxue Xu, Lilin Zhu, Shijie Zhou, Yinjie Liao, Kaixuan Zhou, Jianxi Yao, Songyuan Dai
Format: Article
Language:English
Published: MDPI AG 2017-12-01
Series:Polymers
Subjects:
oligothiophene molecules
molecular dynamics
quantum mechanics
molecular mechanics/quantum mechanics
packing mode
reorganization energy
Online Access:https://www.mdpi.com/2073-4360/10/1/30

Internet

https://www.mdpi.com/2073-4360/10/1/30

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