Crystal structure and properties of imidazo-pyridine ionic liquids,Journal of Computational Chemistry

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Crystal structure and properties of imidazo-pyridine ionic liquids
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2017-10-26 , DOI: 10.1002/jcc.25091
Marco Farren-Dai ₁ , Stanley Cameron ₂ , Michel B. Johnson _{2,

3} , Khashayar Ghandi ₁

Affiliation

Computational studies were performed on novel protic ionic liquids imidazolium‐[1,2‐a]‐pyridine trifluoroacetate [ImPr][TFA] synthesized by the reaction of imidazo‐[1,2a]‐pyridine (ImPr) with trifluoroacetic acid (TFA), and on fused salt imidazolium‐[1,2‐a]‐pyridine maleamic carbonate [ImPr][Mal] synthesized by reaction of ImPr with maleamic acid (Mal). Synthesis was performed as one‐pot reactions, which applies green chemistry tenets. Both these compounds begin to decompose at 180°C. Our computational studies suggest another thermal reaction channel, in which [ImPr][Mal] can also thermally polymerizes to polyacrylamide which then cyclizes. This is thermal product remains stable up to 700 degrees, consistent with our thermogravimetric studies. [ImPr][TFA] exhibited good conductivity and ideal ionic behavior, as evaluated by a Walden plot. X‐ray crystallography of [ImPr][TFA] revealed a tightly packed system for the crystals as a result of strong ionic interaction, pi‐stacking, and fluorine—CH interactions. Both synthesized compounds exhibited some CO2 absorptivity, with [ImPr][Mal] outperforming [ImPr][TFA] in this regard. The quantum chemistry based computational methods can shed light on many properties of these ionic liquids, but they are challenged in fully describing their ionic nature. © 2017 Wiley Periodicals, Inc.

中文翻译：

咪唑-吡啶离子液体的晶体结构与性质

对通过咪唑-[1,2a]-吡啶（ImPr）与三氟乙酸（TFA）反应合成的新型质子离子液体咪唑鎓-[1,2-a]-吡啶三氟乙酸盐[ImPr][TFA]进行了计算研究, 以及通过 ImPr 与马来酸 (Mal) 反应合成的稠盐咪唑鎓-[1,2-a]-吡啶马来酸碳酸酯 [ImPr][Mal]。合成是作为一锅反应进行的，它应用了绿色化学原则。这两种化合物都在 180°C 开始分解。我们的计算研究表明了另一个热反应通道，其中 [ImPr][Mal] 也可以热聚合成聚丙烯酰胺，然后再环化。这是热产品保持稳定高达 700 度，与我们的热重研究一致。[ImPr][TFA] 表现出良好的导电性和理想的离子行为，正如瓦尔登图所评估的那样。[ImPr][TFA] 的 X 射线晶体学显示，由于强离子相互作用、π 堆积和氟-CH 相互作用，晶体具有紧密堆积的系统。两种合成的化合物都表现出一定的 CO2 吸收能力，在这方面 [ImPr][Mal] 优于 [ImPr][TFA]。基于量子化学的计算方法可以阐明这些离子液体的许多特性，但它们在充分描述其离子性质方面面临挑战。© 2017 威利期刊公司。基于量子化学的计算方法可以阐明这些离子液体的许多特性，但它们在充分描述其离子性质方面面临挑战。© 2017 威利期刊公司。基于量子化学的计算方法可以阐明这些离子液体的许多特性，但它们在充分描述其离子性质方面面临挑战。© 2017 威利期刊公司。

更新日期：2017-10-26

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