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

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (10): 1508.

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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. 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

Abstract

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 O_hsymmetry 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

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ZHANG Hua, ZHU Xiao-Lei, FU De-Gang, HONG Hui-Xiao, WANG Guo-Xiong. The Electronic Spectra and Its Theoretical Analysis of [Fe₃O(OBz)₆(CH₃OH)₃](NO₃)(CH₃OH)₂(OBz^-=Benzoate)[J]. Chem. J. Chinese Universities, 1995, 16(10): 1508.

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

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