化学学报 ›› 1991, Vol. 49 ›› Issue (2): 142-150. 上一篇    下一篇

研究论文

苯甲酰苯胺激发态质子转移反应的理论研究I. 酰胺、亚胺酸的顺、反异构和二聚

封继康;刘天华;汤国庆;李志儒   

  1. 吉林大学化学系
  • 发布日期:1991-02-15

A theoretical study of proton-transfer reaction of benzanilide 1. The cis, trans tautomerization and dimerization of amide and imidic acid

FENG JIKANG;LIU TIANHUA;TANG GUOQING;LI ZHIRU   

  • Published:1991-02-15

用INDO系列方法研究了苯甲酰苯胺和N-苯基苯甲亚胺酸的顺反异构和二聚, 从理论上计算了一系列有关化合物UV谱, 与实验结果均符合得很好, 对这一系列化合物的稳定性和光谱变化, 从微观角度进行了合理的解释。

关键词: 稳定性, 苯甲酰胺 P, 二聚体, 质子传递, 激发态, 异构化反应, 微分重叠间忽略近似, 苯甲亚胺酸 P, 紫外光电子谱法

Using INDO series methods, the cis-trans tautomerization and dimerization of benzanilide and N-phenylbenzimidic acid were studied and the UV spectra of a series of related compounds were calculated The results are in good agreement with observed data. Finally, reasonable explanations are given for the stability and spectra of these compounds at a microstructural level.

Key words: STABILITY, BENZAMIDE P, DIMER, PROTON TRANSFER, EXCITED STATE, ISOMERIZATION REACTION, INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND, BENZENECARBOXIMIDIC ACID P

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