期刊
CHEMPHYSCHEM
卷 15, 期 14, 页码 3006-3014出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402262
关键词
cations; density functional calculations; membranes; nitrogen heterocycles; substituent effects
资金
- National Basic Research Program of China (973 Program) [2012CB932400]
- National Natural Science Foundation of China [21273158, 91233115, 91227201]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- Fund for Innovative Research Teams of Jiangsu Higher Education Institutions
Imidazolium cations are promising candidates for preparing anion-exchange membranes because of their good alkaline stability. Substitution of imidazolium cations is an efficient way to improve their alkaline stability. By combining density functional theory calculations with experimental results, it is found that the LUMO energy correlates with the alkaline stability of imidazolium cations. The results indicate that alkyl groups are the most suitable substituents for the N3 position of imidazolium cations, and the LUMO energies of alkyl-substituted imidazolium cations depend on the electron-donating effect and the hyperconjugation effect. Comparing 1,2-dimethylimidazolium cations (1,2-DMIm(+)) and 1,3-dimethylimidazolium cations (1,3-DMIm(+)) with the same substituents reveals that the hyperconjugation effect is more significant in influencing the LUMO energy of 1,3-DMIms. This investigation reveals that LUMO energy is a helpful aid in predicting the alkaline stability of imidazolium cations.
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