三核铁苯甲酸配合物［Fe_3O（OBz）_6（CH_3OH）_3］（NO_3）（  

The Electronic Spectra and Its Theoretical Analysis of [Fe_3O(OBz)_6(CH_3OH)_3](NO_3)(CH_3OH)_2(OBz￣-=Benzoate)

作　　者：张华[1] 朱小蕾[1] 傅德刚[1] 洪汇孝 王国雄[1] 

机构地区：[1]南京大学化学系,南京师范大学化学系,东南大学分子与生物分子实验室

出　　处：《高等学校化学学报》1995年第10期1508-1511,共4页Chemical Journal of Chinese Universities

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.

关 键 词：铁 配合物 苯甲酸 电子光谱 

分 类 号：O614.811[理学—无机化学] O627.8[理学—化学]