五配位双核铁簇合物的电子结构研究

doi:10.3866/PKU.WHXB19910110

CORC > 北京大学 > 化学与分子工程学院

	五配位双核铁簇合物的电子结构研究; STUDY ON THE ELECTRONIC STRUCTURE OF FIVE COORDINATE IRON-SULFUR CLUSTERS WITH TWO IRONS
	刘光华 ; 黎乐民 ; 徐光宪 ; 梁珍璇
刊名	物理化学学报
	1991
关键词	五配位铁簇合物电子结构 Five coordinate iron clusters Electronic structure
DOI	10.3866/PKU.WHXB19910110
英文摘要	本文研究了五配位铁簇合物[Fe(XCHCHS)_2]_2~(π-)[X=O,(Ⅰ);X=S,(Ⅱ),n=2,3,4]及其单体的电子结构,分析了成键情况。Mossbauer谱四极矩分裂和化学位移计算值与实验结果符合很好。(Ⅰ) 的氧化型基态中铁的多重度为6,而基态氧化型的(Ⅱ)中铁的多重度为4,与实验结果一致。计算结果表明:氧化还原过程是在铁上进行的,但增加或减少的电子通过电荷弛豫分布到配体原子上。簇合物是由单体通过前线区轨道的相互作用二聚而成。对(Ⅰ)和(Ⅱ)构型不同的原因提出了解释。; The electronic structure and chemical banding of the five coordinate iron clusters [Fe(XCHCHS)(2)](2)(-) [X = 0, (I) X = S, (II), n = 2, 3, 4] and their monomers have been studied. The calculated data of the quadrupole splitting and chemical isomer shift are in good agreement with those of experiment! The multiplet of the iron ill the oxidized ground site of cluster(I) is 6, while that of (II) is 4,in accordance with the experimental results. The calculation result shows that the oxidation reduction process in fact takes piece on iron, but the electrons gained or Lost transfer to the ligand atoms through charge relaxation. The formation of these clusters can be considered as dimerization of two fragments through interaction of their orbitals in the frontier region. An explanation about the configuration difference between( I)and (II) is proposed.; SCI(E); 中国科学引文数据库(CSCD); 0; 01; 64-71; 7
语种	中文
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/312866]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	刘光华,黎乐民,徐光宪,等. 五配位双核铁簇合物的电子结构研究, STUDY ON THE ELECTRONIC STRUCTURE OF FIVE COORDINATE IRON-SULFUR CLUSTERS WITH TWO IRONS[J]. 物理化学学报,1991.
APA	刘光华,黎乐民,徐光宪,&梁珍璇.(1991).五配位双核铁簇合物的电子结构研究.物理化学学报.
MLA	刘光华,et al."五配位双核铁簇合物的电子结构研究".物理化学学报 (1991).