Electronic Structure and Conformational Properties of Polybenzimidazole-Based Ionenes—A Density Functional Theory Investigation

Mehrdad Mokhtari; Mohammad Javad Eslamibidgoli; Michael H. Eikerling

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Electronic Structure and Conformational Properties of Polybenzimidazole-Based Ionenes—A Density Functional Theory Investigation

机译：基于聚苯旁咪唑基离子的电子结构和构象性能 - 密度函数理论调查

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Polybenzimidazole-based ionenes are explored for use in both alkaline anion-exchange membrane fuel cells and alkaline polymer electrolyzers. Poly-(hexamethyl-p-terphenylbenzimidazolium) (HMT-PMBI), the material of interest in this article, is exceptionally hydroxide-stable and water-insoluble. The impact of the degree of methylation on conformations and electronic structure properties of HMT-PMBI oligomers, from the monomer to the pentamer, is studied with density functional theory calculations. Optimization studies are presented for both the gas phase and in the presence of implicit water. In addition, time-dependent density functional theory is employed to generate the UV–vis absorption spectra of the studied systems. Results are insightful for experimentalists and theorists investigating the impact of synthetic and environmental conditions on the conformation and electronic properties of polybenzimidazole-based membranes.

机译：探索基于聚苯酰胺酰胺基离子，用于碱性阴离子交换膜燃料电池和碱性聚合物电解器。聚 - （六甲基-P-三苯基苯并咪唑）（HMT-PMBI），本文的目的材料，具有异常氢氧化型和水不溶性。利用密度函数理论计算，研究了利用密度函数理论计算研究了甲基化对HMT-PMBI低聚物的构象和电子结构性质的影响，从单体中研究。为气相和隐含水存在呈现优化研究。另外，采用时间依赖性密度函数理论来产生所研究的系统的UV-Vis吸收光谱。结果对实验主义者和理论主义者来说是研究综合和环境条件对基于聚苯旁咪唑的构象和电子性质的影响。

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《ACS Omega》 |2020年第3期|共7页
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Mehrdad Mokhtari; Mohammad Javad Eslamibidgoli; Michael H. Eikerling;
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6. Electronic Structureand Conformational Propertiesof Polybenzimidazole-Based Ionenes—A Density Functional TheoryInvestigation [O] . Mehrdad Mokhtari, Mohammad Javad Eslamibidgoli, Michael H. Eikerling 2020

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Electronic Structure and Conformational Properties of Polybenzimidazole-Based Ionenes—A Density Functional Theory Investigation

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