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Based on density functional theory, we report an initial degradation reaction before a ring-opening reaction which is a traditional degradation reaction in imidazolium-based anion exchange membranes (AEMs) and has been reported by several experimental groups. In the present work, a 1-ethyl-3-(4-vinylbenzyl) imidazolium (EVIm) monomer is focused as a part of imidazolium-based AEMs. Firstly, a hydroxide anion is put to the EVIm monomer and the geometry is optimized. Secondly, the minimum reaction path along the ring-opening reaction is calculated and it is concluded that the EVIm monomer is resistant to the ring-opening reaction because of the high energy barrier. Further, when the hydroxide anion is put near the EVIm monomer, the C–H bond at the C2 position of imidazole ring is elongated. As the result, the feasibility of a dehydrogenation reaction where the hydrogen bonding to the C2 position desorbs is suggested. Finally, in order to compare the energy barrier to that of the ring-opening reaction, the minimum reaction path along the dehydrogenation reaction is calculated. From these analyses, we propose that the dehydrogenation reaction precedes the ring-opening reaction and it is also much more dominant rather than the ring-opening reaction in the EVIm monomer. [DOI: 10.1380/ejssnt.2013.138]

An Initial Degradation Reaction before Ring-Opening in Imidazolium-Based Anion Exchange Membranes: A DFT Study