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