Aromatic hydrocarbons are considered a class of extremely hazardous atmospheric pollutants of volatile organic compounds (VOCs). Toluene is a typical aromatic VOC representative, and its removal has a significant contribution to the treatment of air pollution. In this work, two imidazolium-based ionic liquids (ILs) introduced into π-electron donors, [PhCH₂MIM][Tf₂N] and [AMIM][Tf₂N], were designed and synthesized to capture toluene for the first time, and it was found that their performances of toluene capture are obviously enhanced when compared with the common IL [EMIM][Tf₂N] in a continuous experiment. In particular, [PhCH₂MIM][Tf₂N] presents the most excellent capture capacity among all ILs, and the toluene content of the outlet gas is decreased as 2.2 ppm at ambient temperature and pressure with fresh [PhCH₂MIM][Tf₂N] as an absorbent. Moreover, the microscopic mechanisms regarding the significant improvement for performance of toluene capture were systematically investigated and clarified from the multiple insights of quantum chemistry (QC) and molecular dynamics (MD). Overall, the proposed ILs were considered as promising green absorbents to achieve highly efficient toluene capture, and the design concept could also provide valuable guidance to develop new green and efficient task-specific separation agents for capturing other aromatic VOCs.

中文翻译：

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咪唑基离子液体引入π电子给体中：高效的甲苯捕获

芳香烃被认为是挥发性有机化合物（VOC）的一种极有害的大气污染物。甲苯是典型的芳香族VOC代表，其去除对空气污染的处理具有重要作用。在这项工作中，设计并合成了两种引入π电子供体的咪唑基离子液体（IL），即[PhCH ₂ MIM] [Tf ₂ N]和[AMIM] [Tf ₂ N]。时间，并且发现在连续实验中，与普通IL [EMIM] [Tf ₂ N]相比，它们的甲苯捕获性能明显提高。特别是[PhCH ₂ MIM] [Tf ₂N]在所有IL中均表现出最出色的捕获能力，在室温和常压下，使用新鲜的[PhCH ₂ MIM] [Tf ₂ N]作为吸收剂，出口气体的甲苯含量降低为2.2 ppm 。此外，从量子化学（QC）和分子动力学（MD）的多种见解中，系统地研究并阐明了有关甲苯捕集性能显着改善的微观机理。总体而言，拟议的离子液体被认为是实现高效甲苯捕集的有前途的绿色吸收剂，设计理念还可以为开发新型绿色和高效的特定任务分离剂以捕集其他芳族VOC提供有价值的指导。