摘要
测定了三核苯甲酸铁配合物［Ｆｅ_３Ｏ（ＯＢｚ）_６（ＣＨ_３ＯＨ）_３］（ＮＯ_３）（ＣＨ_３ＯＨ）_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。
The UV-Vis spectra for trinucleariron complex of [Fe_3O(OBz)_6(CH_3OH)_3](NO_3)·(CH_3OH)_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￣h symmetry 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[FeO_6]￣(9-) of [Fe_3O(OBz)_6(CH_3OH)_3](NO_3)(CH_3OH)_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.
出处
《高等学校化学学报》
CSCD
北大核心
1995年第10期1508-1511,共4页
Chemical Journal of Chinese Universities
关键词
铁
配合物
苯甲酸
电子光谱
Trinucleariron complex
Benzoic acid
Electronic spectrum
CNDO/2 method
