苯甲酰苯胺激发态质子转移反应的理论研究 Ⅱ. N-苯基苯甲酰胺和N-苯基苯甲亚胺酸的互变异构

A Theoretical Study of Proton-Transfer Reaction of Benzanilide Ⅱ. The Tautomerization of Benzanilide and N-phenylbenzimidic acid

用INDO系列方法对苯甲酰苯胺激发态质子转移反应进行了理论研究,求得了基态和激发态反应的位能面、势垒过渡态和荧光位移.对整个反应的机理和应用前景进行了探讨,有关化合物的光谱与实验结果较好地符合.

Using INDO series methods, the excited proton-transfer reaction of benzanilide was sbudied, and the potential energy surface, barrier, transition state and fluorescence shift were obtained. The mechanism of the reaction and the possibility of applications are discussed. The spectra of related compounds are in good agreement with experiments.