Unifying chemical concepts for advanced molecular electronics applications

该项目旨在利用先进的计算化学工具，为一个相对较新但发展迅速的单分子电子学(UE)领域建立一个可转移分子描述符的物理-有机化学框架。已建立的结构-性质关系将推动UE在传感和催化方面的前沿应用，并极大地扩展我们对涉及自由基和非共价组装的电荷传输的理解。该项目的预期成果包括新的设计指南和候选分子结构，可用于实际应用，如分子连接内的有机催化、分子自旋电子学和活性氧物种和硝基芳香族污染物的分子传感器。

This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving free radicals and non-covalent assemblies. Expected outcomes of this project include new design guidelines and candidate molecular architectures for such practical applications as organocatalysis inside molecular junctions, molecular spintronics and molecular sensors for reactive oxygen species and nitroaromatic pollutants.