高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (11): 1452.

• 论文 • 上一篇    下一篇

杂原子取代卟啉的电子结构和光谱

杨明, 王志中, 杨忠志   

  1. 吉林大学理论化学研究所, 长春, 130023
  • 收稿日期:1992-01-29 修回日期:1992-04-14 出版日期:1992-11-24 发布日期:1992-11-24
  • 通讯作者: 王志中
  • 基金资助:

    国家自然科学基金

Studies on Electronic Structures and Spectra of Heteroatom-Substituted Porphyrins

YANG Ming, WANG Zhi-Zhong, YANG Zhong-Zhi   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1992-01-29 Revised:1992-04-14 Online:1992-11-24 Published:1992-11-24

摘要: 用INDO/CI法计算了等电子氧杂、硫杂、氮杂卟啉的电子结构及低激发态电子跃迁.从前线轨道特征、电荷分布等与自由卟啉对比讨论了杂原子取代卟啉的电子结构.计算结果还预期了一些杂原子取代卟啉的低激发态电子跃迁光谱.

关键词: 氧杂、硫杂和氮杂卟啉, 电子结构和光谱, INDO/CI方法

Abstract: Systematical calculation studies on the electronic structures and singlet π→π* transitions of free porphyrins and oxa-,thia-or aza-porphyrins have been made by using INDO/CImethod.Based on the frontier orbital characters and charge distributions the electronic structures of these compounds are discussed.The calculational results predict the spectra of lower energy transition of some heteroatom-substituted porphyrins.

Key words: Oxa-, thia- and aza-porphyrins, Electronic structures and spectra, INDO/CI method

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