高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (9): 1242.

• 论文 • 上一篇    下一篇

FeTPP和CoTPP电化学氧化还原的量子化学研究

郭纯孝1, 黄楚宝1, 郭福春1, 侯冬岩2   

  1. 1. 吉林大学化学系, 长春, 130023;
    2. 鞍山师范学院化学系
  • 收稿日期:1990-04-10 出版日期:1991-09-24 发布日期:1991-09-24
  • 通讯作者: 郭纯孝
  • 基金资助:

    国家自然科学基金

The Quantum Chemistry Studies on Electrochemical Oxidation-Reduction of FeTPP and CoTPP

Guo Chun-xiao1, Huang Chu-bao1, Guo Fu-chun1, Hou Dong-yan2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Department of Cliemistry, Anshan Teachers'College, Anshan
  • Received:1990-04-10 Online:1991-09-24 Published:1991-09-24

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摘要： 用限制性的CNDO/2方法研究了FeTPP和CoTPP不同还原阶段的电子结构,结果表明,在FeTPP还原反应中第一个还原电子和Fe的d轨道相作用,第二个还原电子与卟啉环的4个氮原子及同它相连的8个碳原子的p轨道相作用,而CoTPP的2个还原电子与Co的d轨道相互作用,这与紫外原位光谱的实验结果完全一致。

关键词: 铁卟啉, 钻卟啉, CNDO/2法, 电化学氧化还原

Abstract: The electronic structures of electrochemical reduction reaction in different steps for FeTPP and CoTPP have been studied by restricted CNDO/2 method. The results show that in the electrochemical reduction reaction of FeTPP the first electron interacts with d orbitals of the central Fe atom, whereas the second electron interacts with p orbitals of four nitrogen atoms, and eight carbon atoms connected with the four nitrogen atoms respectively. However, all the two electrons of CoTPPinteract with d orbitals of the central Co atom separately. This is in good agreement with the results obtained in an in-situ UVspectroscopic experiment.

Key words: FeTPP,CoTPP,CNDO/2 method, Electrochemical oxidation-reduction

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