3-羟基吡啶酰胺激发态质子转移反应的理论研究

A Theoretical Study of Excited State Proton Transfer Reaction of 3-Hydroxypicolinamide

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.

Using AM1 and INDO/SDCI method,a theoretical study of excited-state proton transfer reaction of 3-hydroxypicolinamide has been done.We get the potential energy surface,barrier,transition state and assign the spectra of related compounds theoretically,all calculated results are in good agreement with experiments.Then the mechanism of photochemical reaction and the possibility of applications are discussed.