高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (3): 365.

• 论文 • 上一篇    下一篇

四苯基卟啉镍的电子结构及光谱研究

王志中, 李君, 封继康   

  1. 吉林大学理论化学研究所化学系, 130023
  • 收稿日期:1989-06-19 出版日期:1991-03-24 发布日期:1991-03-24
  • 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 Ni Tetraphenylporphyrin

Wang Zhi-zhong, Li Jun, Feng Ji-kang   

  1. Institute of Theoretical Chem. and Dept. of Chem., Jilin University, Changchun, 130023
  • Received:1989-06-19 Online:1991-03-24 Published:1991-03-24

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被引次数

3

摘要： 本文用INDO/CI方法计算了中位取代四苯基镍卟啉的电子结构与光谱。分子轨道能级表明平面型和垂直型的基态最高占有π轨道(a1w和a2w)与次高占有轨道间有较大的能隙。计算的低激发态跃迁光谱表明,最低能量跃迁Q带和B带计算值与实验值符合较好,但N带与L带计算值偏高。算出的最低(nπ*)跃迁出现在37000cm-1左右。

关键词: 镍卟啉, 电子结构与光谱, INDO/CI方法

Abstract: We have calculated the electronic structures and spectra of Ni tetraphenylporphyrin using an INDO/CImethod. The MOenergy levels show that for both plane and perpendicular configurations and there exists a large energy gap between the n orbitals of HOMO (a1w, andα2w.) and the next higher occupied level. The calculations on the spectra of lower energy transitions indicate that the calculated values of the lowest Qand Bbands are in good agreement with the experimental date and those of higher Land Nbands are larger than the experimental date. At the same time, the calculated (nπ*) band appears in the range of 37000 cm-1.

Key words: NiTPP, Electronic structures and spectra, INDO/CI

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