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基于聚苯并咪唑的紫罗碱的电子结构和构象性质——密度泛函理论研究

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

作者信息

Mokhtari Mehrdad, Eslamibidgoli Mohammad Javad, Eikerling Michael H

机构信息

Department of Chemistry, Simon Fraser University, 8888 University Drive, V5A 1S6 Burnaby, British Columbia, Canada.

IEK-13, Institute of Energy and Climate Research, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany.

出版信息

ACS Omega. 2020 Jan 10;5(3):1472-1478. doi: 10.1021/acsomega.9b03116. eCollection 2020 Jan 28.

DOI:10.1021/acsomega.9b03116
PMID:32010820
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6990417/
Abstract

Polybenzimidazole-based ionenes are explored for use in both alkaline anion-exchange membrane fuel cells and alkaline polymer electrolyzers. Poly-(hexamethyl--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.

摘要

基于聚苯并咪唑的紫罗碱被研究用于碱性阴离子交换膜燃料电池和碱性聚合物电解槽。聚（六甲基 - 三联苯并咪唑鎓）（HMT - PMBI），即本文所关注的材料，具有极高的氢氧化物稳定性且不溶于水。利用密度泛函理论计算研究了甲基化程度对从单体到五聚体的HMT - PMBI低聚物的构象和电子结构性质的影响。给出了气相和存在隐式水情况下的优化研究。此外，采用含时密度泛函理论来生成所研究体系的紫外 - 可见吸收光谱。研究结果对于研究合成和环境条件对基于聚苯并咪唑的膜的构象和电子性质影响的实验人员和理论人员具有深刻的启示。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/134ae0927b0b/ao9b03116_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/551e38139024/ao9b03116_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/502cdb266d98/ao9b03116_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/6b6ad410a735/ao9b03116_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/6631b4eb3201/ao9b03116_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/bbb270071d0d/ao9b03116_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/5bd8c1174619/ao9b03116_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/134ae0927b0b/ao9b03116_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/551e38139024/ao9b03116_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/502cdb266d98/ao9b03116_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/6b6ad410a735/ao9b03116_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/6631b4eb3201/ao9b03116_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/bbb270071d0d/ao9b03116_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/5bd8c1174619/ao9b03116_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/881a/6990417/134ae0927b0b/ao9b03116_0007.jpg

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