高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (10): 1508.

• 论文 • 上一篇    下一篇

三核铁苯甲酸配合物[Fe3O(OBz)6(CH3OH)3](NO3)(CH3OH)2的电子光谱及其理论分析

张华1, 朱小蕾2, 傅德刚3, 洪汇孝1, 王国雄1   

  1. 1. 南京大学化学系, 南京, 21009;
    2. 南京师范大学化学系;
    3. 东南大学分子与生物分子实验室
  • 收稿日期:1994-12-22 修回日期:1995-04-20 出版日期:1995-10-24 发布日期:1995-10-24
  • 通讯作者: 王国雄
  • 作者简介:张华,男,24岁,硕士研究生.

The Electronic Spectra and Its Theoretical Analysis of [Fe3O(OBz)6(CH3OH)3](NO3)(CH3OH)2(OBz-=Benzoate)

ZHANG Hua1, ZHU Xiao-Lei2, FU De-Gang3, HONG Hui-Xiao1, WANG Guo-Xiong1   

  1. 1. Department of Chemistry, Nanjing University, Nanjing, 210093;
    2. Department of Chemistry, Nanjing normal University;
    3. Laboratory of Molecular and Biomolecular Electronics, Southeast University
  • Received:1994-12-22 Revised:1995-04-20 Online:1995-10-24 Published:1995-10-24

PDF (PC)

摘要： 测定了三核苯甲酸铁配合物[Fe3O(OBz)6(CH3OH)3](NO3)(CH3OH)2(OBz-=苯甲酸根)的电子光谱,应用配体场理论和T-S图求得配体场参数10Dq=12457cm-1.用CNDO/2方法对其简化模型进行了计算。

关键词: 三核铁配合物, 苯甲酸, 电子光谱, CNDO/2方法

Abstract: The UV-Vis spectra for trinucleariron complex of [Fe3O(OBz)6(CH3OH)3](NO3)·(CH3OH)3(OBZ-=benzoate)were studied. The d-d transitions were assigned and the ligand field parameters(10Dq, B, C)were calculated according to ligand field theory(Tanabe-Sugano Diagram) in terms of Ohsymmetry and reasonably good fits were obtained between the calculated and observed frequencies. CNDO/2 method was used to calculate the ligand field parameter(10Dq) of the simplest octahedron model[FeO6]9-of [Fe3O(OBz)6(CH3OH)3](NO3)(CH3OH)2. From the 10Dq(R) and 10Dq(Q/R5)curves, it is found that this simplest model is suitable to the illustration of the ideal situation of ligand field theory.

Key words: Trinucleariron complex, Benzoic acid, Electronic spectrum, CNDO/2 method

TrendMD: