Cyano-bridged Ln(3+)-Cr3+ binuclear complexes   [Ln(L)(x)(H2O)(y)-Cr(CN)(6)]center dot mL center dot nH(2)O (Ln=La-Nd,   x=5, y=2, m=1 or 2, n=2 or 2.5; Ln=Sm - Dy, Er, x=4, y=3, m=0, n=1.5 or   2.0; L=2-pyrrolidinone): Structure, magnetism and spin de

doi:10.1002/cjoc.200790064

CORC > 北京大学 > 化学与分子工程学院

	Cyano-bridged Ln(3+)-Cr3+ binuclear complexes [Ln(L)(x)(H2O)(y)-Cr(CN)(6)]center dot mL center dot nH(2)O (Ln=La-Nd, x=5, y=2, m=1 or 2, n=2 or 2.5; Ln=Sm - Dy, Er, x=4, y=3, m=0, n=1.5 or 2.0; L=2-pyrrolidinone): Structure, magnetism and spin de
	Sun Xian-Ru ; Chen Zhi-Da ; Wang Ming-Wei ; Wang Bing-Wu ; Yan Feng ; Cheung, Kung-Kai
刊名	中国化学英文版
	2007
关键词	cyano-bridged compound 4f-3d magnetic coupling Ln-Cr spin density magnetic property CHROMIUM(III) NICKEL(II) CYANIDE REVERSED NEGATIVE MAGNETIZATION MOLECULAR-BASED MAGNETS CRYSTAL-STRUCTURE BIMETALLIC ASSEMBLIES NUMERICAL-INTEGRATION ELECTRONIC-STRUCTURE TEMPERATURE APPROXIMATION BEHAVIOR
DOI	10.1002/cjoc.200790064
英文摘要	In order to shed light upon the nature and mechanism of 4f-3d magnetic exchange interactions, a series of binuclear complexes of lanthanide(3+) and chromium(3+) with the general formula [Ln(L)(5)(H2O)(2)Cr(CN)(6)](.)mL(.)nH(2)O (Ln=La (1), Ce (2), Pr (3), Nd (4); x=5, y=2, m=1 or 2, n=2 or 2.5; L=2-pyrrolidinone) and [Ln(L)(4)(H2O)(3)Cr(CN)(6)](.)nH(2)O (Ln=Sm (5), Eu (6), Gd (7), Tb (8), Dy (9), Er (10); x=4, y=3, m=0, n=1.5 or 2.0; L=2-pyrrolidinone) were prepared and the X-ray crystal structures of complexes 2, 6 and 7 were determined. All the compounds consist of a Ln-CN-Cr unit, in which Ln(3+) in a square antiprism environment is bridged to an octahedral coordinated Cr3+ ion through a cyano group. The magnetic properties of the complexes 3 and 6-10 show an overall antiferromagnetic behavior. The fitting to the experimental magnetic susceptibilities of 7 give g = 1.98, J=0.40 cm(-1), zJ' = -0.21 cm(-1) on the basis of a binuclear spin system (S-Gd=7/2, S-Cr=3/2), revealing an intra-molecular Gd3+-Cr3+ ferromagnetic interaction and an inter-molecular antiferromagnetic interaction. For 7 the calculation of quantum chemical density functional theory (DFT), combined with the broken symmetry approach, showed that the calculated spin coupling constant was 20.3 cm(-1), supporting the observation of weak ferromagnetic intra-molecular interaction in 7. The spin density distributions of 7 in both the high spin ground state and the broken symmetry state were obtained, and the spin coupling mechanism between Gd3+ and Cr3+ was discussed.; Chemistry, Multidisciplinary; SCI(E); 0; ARTICLE; 3; 329-336; 25
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151571]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Sun Xian-Ru,Chen Zhi-Da,Wang Ming-Wei,et al. Cyano-bridged Ln(3+)-Cr3+ binuclear complexes [Ln(L)(x)(H2O)(y)-Cr(CN)(6)]center dot mL center dot nH(2)O (Ln=La-Nd, x=5, y=2, m=1 or 2, n=2 or 2.5; Ln=Sm - Dy, Er, x=4, y=3, m=0, n=1.5 or 2.0; L=2-pyrrolidinone): Structure, magnetism and spin de[J]. 中国化学英文版,2007.
APA	Sun Xian-Ru,Chen Zhi-Da,Wang Ming-Wei,Wang Bing-Wu,Yan Feng,&Cheung, Kung-Kai.(2007).Cyano-bridged Ln(3+)-Cr3+ binuclear complexes [Ln(L)(x)(H2O)(y)-Cr(CN)(6)]center dot mL center dot nH(2)O (Ln=La-Nd, x=5, y=2, m=1 or 2, n=2 or 2.5; Ln=Sm - Dy, Er, x=4, y=3, m=0, n=1.5 or 2.0; L=2-pyrrolidinone): Structure, magnetism and spin de.中国化学英文版.
MLA	Sun Xian-Ru,et al."Cyano-bridged Ln(3+)-Cr3+ binuclear complexes [Ln(L)(x)(H2O)(y)-Cr(CN)(6)]center dot mL center dot nH(2)O (Ln=La-Nd, x=5, y=2, m=1 or 2, n=2 or 2.5; Ln=Sm - Dy, Er, x=4, y=3, m=0, n=1.5 or 2.0; L=2-pyrrolidinone): Structure, magnetism and spin de".中国化学英文版 (2007).