高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (5): 681.

• 研究论文 • 上一篇    下一篇

系列价态铁的瞬态络离子的电子结构与电子光谱

李志儒, 郑植仁, 李前树, 封继康   

  1. 吉林大学化学系, 长春 130023
  • 收稿日期:1992-03-09 修回日期:1992-12-15 出版日期:1993-05-24 发布日期:1993-05-24
  • 通讯作者: 李志儒
  • 基金资助:

    国家自然科学基金

The Electronic Spectra and Structure of Iron Complex Cations with a Series of Valences (Ⅰ-Ⅵ)

LI Zhi-Ru, ZHENG Zhi-Ren, LI Qian-Shu, FENG Ji-Kang   

  1. Department of Chemistry, Jilin University, Changechun, 130023
  • Received:1992-03-09 Revised:1992-12-15 Online:1993-05-24 Published:1993-05-24

摘要: 用INDO/CI方法研究Ⅰ—Ⅵ价铁络离子Fe(OH)4n-(n=3,2,1),FeO(HO)3-1,FeO4n-(n=3,2)体系的电子结构和电子光谱。讨论了Fe—O键的性质、体系稳定性等与铁的价态之间的关系。分析了谱带的变化规律和跃迁性质。

关键词: 瞬态铁络离子光谱, 铁的系列价态, INDO/CI, CT带

Abstract: The iron complex cations with valences (Ⅰ- Ⅵ), Fe(OH)4n-(n=3,2,1),FeO(HO)3-1,FeO4n-(n=3,2) are studied by INDO/CImethod.The calculated values of wave numbers and oscillator strength of the bands correspond with the experimental results.We have assigned the bands and their nature of charge transfer.Regular change of the transitions with the valences of iron as well as the lables of the bands are observed.In addition, it is found that the characters of Fe-Obonds are non-covalent for Fe(Ⅰ) and Fe(Ⅱ), single bonds for Fe(Ⅲ) and Fe(Ⅳ), and double bonds for Fe (Ⅴ) and Fe(Ⅵ), respectively.

Key words: The spectra of iron complex of transient state, Fe(Ⅰ-Ⅵ), INDO/Cl, CT bands

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