基于聚集诱导发光的计算化学实验设计

Design of Experimental Teaching of Computational Chemistry Based on Aggregation-induced Emission

以一种聚集诱导发光(AIE)材料为例,针对材料专业本科生设计了一种计算化学实验课。采用极化连续溶剂模型(PCM)与量子力学/分子力学(QM/MM)方法,模拟该AIE材料在溶液和固体中的不同状态。研究结果表明,固体状态能限制转子转动,减少无辐射耗散实现聚集诱导发光。通过分析分子运动受限(RIM)机理,把材料类专业本科生实验教学与科研前沿有效连接,在掌握基础计算方法的同时拓展其科研视野,引导其从理论出发理解实验现象。

A computational chemistry laboratory course is designed for undergraduate materials students using mainstream computational methods for an aggregation-induced emission(AIE)material as an example.The research method uses polarization continuum solvent model(PCM)and quantum mechanics/molecular mechanics(QM/MM)to simulate different states of an AIE material in solution and solid,and it is shown that the solid state can restrict the rotor rotation and reduce the radiation-free dissipation to achieve aggregation-induced emission.By analyzing the mechanism of the restriction of intramolecular motions(RIM),the experimental teaching of materials undergraduates is connected with the frontier of scientific research,and the basic calculation methods are mastered while expanding their scientific horizons and guiding them to understand the experimental phenomena from the theoretical point of view,and to integrate the construction of the ideology of the curriculum in the experimental teaching,so that“teaching”and“education”are effective combined.