Department of Chemistry, University of Rome "La Sapienza", P. A. Moro 5, 00185, Rome, Italy.
ChemistryOpen. 2020 Nov 10;9(11):1153-1160. doi: 10.1002/open.202000275. eCollection 2020 Nov.
Absorption and capture of CO directly from sources represents one of the major tools to reduce its emission in the troposphere. One of the possibilities is to incorporate CO inside a liquid exploiting its propensity to react with amino groups to yield carbamic acid or carbamates. A particular class of ionic liquids, based on amino acids, appear to represent a possible efficient medium for CO capture because, at difference with current industrial setups, they have the appeal of a biocompatible and environmentally benign solution. We have investigated, by means of highly accurate computations, the feasibility of the reaction that incorporates CO in an amino acid anion with a protic side chain and ultimately transforms it into a carbamate derivative. Through an extensive exploration of the possible reaction mechanisms, we have found that different prototypes of amino acid anions present barrierless reaction mechanisms toward CO absorption.
直接从源头吸收和捕获 CO 是减少其在对流层中排放的主要手段之一。一种可能性是利用 CO 与氨基反应生成氨基甲酸或氨基甲酸酯的倾向，将其纳入液体中。基于氨基酸的一类特殊的离子液体似乎是一种有效的 CO 捕获的可能介质，因为与当前的工业装置不同，它们具有生物相容性和环境友好的解决方案的吸引力。我们通过高精度计算，研究了将 CO 掺入带质子侧链的氨基酸阴离子中并最终将其转化为氨基甲酸酯衍生物的反应的可行性。通过对可能的反应机制的广泛探索，我们发现不同原型的氨基酸阴离子对 CO 的吸收具有无势垒反应机制。
