手性有机分子的自识别理论计算及在对映体萃取分离中的应用研究

项目名称： 手性有机分子的自识别理论计算及在对映体萃取分离中的应用研究

项目编号： No.21476068

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 有机化学

项目作者： 周从山

作者单位： 湖南理工学院

项目金额： 80万元

中文摘要： 手性有机分子的自复制催化研究是不对称化学领域的崭新前沿研究内容，也是在理论上为模拟生命活动中同手性演化提供关键的小分子模型系统。基于手性有机分子自复制催化过程的热力学机理，本项目提出手性有机分子自识别的概念，开拓一个具有重要科学意义的全新研究领域。采用量子化学理论方法研究手性分子自识别过程及自复制催化过程的关联，筛选具有自复制催化可能的手性有机分子体系，通过实验加以验证。将筛选的具有高自识别能力的亲水（或亲油）手性有机分子的单一光学纯异构体进行化学改性，引入亲油（或亲水）官能团，改变其亲水/亲油性能，将之设计为有机相（或水相）手性萃取剂。这种采用改性的单一光学纯的手性分子作为手性萃取剂萃取分离其前驱对映体的方法称为自识别手性萃取。通过实验和计算模拟，优化手性萃取工艺参数，获得高的萃取效率。这将为我们提供一个设计手性萃取试剂的新方法，拓展手性萃取分离的应用。

中文关键词： 自识别；自催化；理论计算；手性分离；溶剂萃取

英文摘要： The self-replicating catalytic research of chiral organic molecule is the forward field in asymmetric chemistry, and offers the key small molecular model system for theoretically simulating the homochiral evolution of life activities. Based on the thermodynamics mechanism of the self-replicating catalystic process of chiral organic molecules, the project proposes the concept self-recognition of chiral organic molecule to develop an entirely new research field of important scientific significance. By quantum chemical method, the relationship between chiral molecular self-recognition process and the self-replicating catalytic process will be calculated for screening the chiral organic molecule system with possible self-replicating catalytic property. The screened systems will be tested by experiment. By chemical modification, a lipophilic (or hydrophilic) functional group is introduced on a single optically pure isomers of the screened hydrophilic (or lipophilic) chiral organic molecule with high self-recognition capabilities, to change the hydrophilic / lipophilic property. The modified single optically pure isomers is designed as chiral extraction selector in the organic (or water) phase. The designed chiral selector is used to separate its precursory isomers by extration, which is defined as self-recognition chiral extration. Enantioselective extraction research of the precursory enantiomers by the modified selector will carry out. A number of important extraction process variables will be obtained by experiment and modeling. The high extraction efficiency will be obtained at the optimized conditions, which would give us a new method for designing chiral extraction selector, and develop the chiral extraction technology.

英文关键词： self-recognition;autocatalysis;theoretical caculation;chiral separation;solvent extraction