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用AMl+INDO/SDCI方法对3-羟基吡啶酰胺的激发态质子转移反应进行了理论研究,求得基态和激发态反应位能面、势垒和过渡态.对有关化合物的吸收和荧光光谱进行了理论指认,所有理论计算结果均与实验结果吻合较好.在此基础上对光化学反应机理和应用前景进行了讨论.
The excited state proton transfer reaction of 3-hydroxypicolinamide was studied theoretically by AMl + INDO / SDCI, and the potential energy surface, barrier and transition state of ground state and excited state were obtained. The absorption and fluorescence spectra of the related compounds were studied Theoretically, all theoretical calculations are in good agreement with the experimental results, and the photochemical reaction mechanism and application prospects are also discussed.