聚吡咯
电负性
取代基
密度泛函理论
电离能
低聚物
计算化学
电子亲和性(数据页)
化学
分子轨道
电子结构
吡咯
材料科学
带隙
电离
物理化学
分子
有机化学
电化学
离子
光电子学
电极
作者
Adam Mizera,Alina T. Dubis,Andrzej Łapiński
出处
期刊:Polymer
[Elsevier]
日期:2022-08-01
卷期号:255: 125127-125127
被引量:8
标识
DOI:10.1016/j.polymer.2022.125127
摘要
Electronic and vibrational structures of pyrrole oligomer and its derivatives were established on the basis of Density Functional Theory (DFT) and Time-dependent DFT (TD-DFT) computations. The influence of substituent groups on optical and electronic properties was investigated for polypyrrole and polypyrrole derivatives. Molecular structure and frontier molecular orbitals of neutral and ionized oligomers were analyzed. The energy gap, ionization potential, electron affinity, electronegativity, and hardness were calculated and discussed.
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