将CO2作为丰富、廉价、无毒的碳或者碳氧资源加以利用受到了科技界和工业界的高度关注。其中CO2与环氧化合物反应生成环状碳酸酯是少数能进行工业化生产的途径。但是CO2中C处于最高氧化态难于活化，因此该反应需要在催化剂的作用下才能实现。开发高效、高选择性、并对环境友好的催化剂是一个丞待解决的问题。功能化离子液体是一类重要的催化CO2转化反应的催化剂，但是其反应机理尚不清楚。本项目拟采用理论计算和实验验证相结合的方法研究羟基功能化离子液体催化CO2转化的反应机理；探索离子液体中静电-氢键协同催化CO2转化反应的新机制；获得离子液体结构与催化性能之间的关系以及CO2转化反应的新途径。在获得单个离子液体催化反应机理的基础上，将研究扩展到离子液体簇催化CO2转化反应的机理研究。通过上述研究为实现从分子水平上设计离子液体提供可靠的理论依据。

CO2 can be used as an abundant, inexpensive, and nontoxic carbon resource to produce useful organic compounds. One of the most widely applied technologies for the fixation and utilization of the carbon resource is the cycloaddition of CO2 with epoxides to afford five-membered cyclic carbonates. The catalyst is necessary in the cycloaddition process. Thus, developing high-efficiency, high-selectivity, and environment friendly catalysts for this cycloaddition reaction is highly desirable. Ionic liquid is one class of novel efficient catalyst for chemical fixation of CO2 to cyclic carbonate. However, the details of the mechanism are still ambiguous and worthy of further exploration. We hope to cast light on the detailed mechanism theoretically; in particularly to explore the new mechanism catalyzed by both electrostatic interaction and hydrogen bonding interaction in ionic liquid; furthermore to study the reaction mechanism catalyzed by ionic liquid clusters. On the basis of these research the new ionic liquids will be theoretically designed and their reactivity will be tested by experiments.