Orbital-Dependent Magnetic Properties of Molecular Cluster Containing High-Spin Co(II) Ions

doi:10.1002/qua.22137

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	Orbital-Dependent Magnetic Properties of Molecular Cluster Containing High-Spin Co(II) Ions
	Wang, Fan; Zhao, Fei; Wang, Bing-Wu; Wang, Ming-Wei; Zhang, Yuan-Zhu; Wang, Wei; Gao, Song; Chen, Zhi-Da
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2009-11-15
卷号	109 期号:14 页码:3368-3378
关键词	Irreducible Tensor Operator Approach Molecular Magnetism Orbital Degeneracy Magnetic Molecular Clusters High-spin Co(Ii) Ion
ISSN号	0020-7608
DOI	10.1002/qua.22137
英文摘要	To shed light on magnetic properties of the magnetic exchange molecular cluster containing the constituent metal ion with unquenched orbital angular momentum, as representative examples two octahedrally coordinated high-spin Co(II)-cluster complexes were synthesized and characterized: complex (1) [Co(3)(Hbzp)(6)] [ClO4]2 center dot 2CH(3)OH center dot H(2)O (bzp = 2-benzoylpyridine) with a linear core Co(III)-Co(II)-Co(III) and complex (2) [Co(4)L(N(3))(4)(CH(3)CN)(4)](ClO(4))(4)center dot 2H(2)O (L = Macrocyclic schiff base of tetra-2,6-pyridinedicarboxaldehyde-tetra-ethane-1,2-diamine) comprised by two nearly independent Co(II)-dimers. Following Lines' isotropic exchange approximation the magnetic interaction effective Hamiltonian was introduced, which includes the exchange interactions, the spin-orbit coupling, the low-symmetry crystal field, and the intercluster exchange interaction. On the basis of the irreducible tensor operator approach to solve Hamiltonian we have coded the software, BJMAG package, and performed the best-fit procedure for experimentally temperature variable magnetic susceptibilities for the complexes (1) and (2). The best-fit parameters were obtained as follows: lambda = -126 cm(-1), Delta = 432 cm(-1), kappa = 0.96, mJ' = 2.7 cm(-1) for the complex (1) and lambda = -165 cm(-1), Delta = 960 cm(-1), kappa = 0.95, J' = 9 cm(-1), mJ' = -0.1 cm(-1) for the complex (2). To further elucidate the individual role of each interaction in the employed model, the effects of the key factors governing the magnetic properties on temperature variable magnetic susceptibilities were examined in detail. The significance of the intercluster exchange interactions at low temperatures was briefly discussed and a self-consistent molecular field to calculate the thermally average spin of the nearest neighbor in the intercluster interaction was proposed. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 3368-3378, 2009
语种	英语
出版者	JOHN WILEY & SONS INC
WOS记录号	WOS:000270884200018
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/65857]
专题	中国科学院化学研究所
通讯作者	Chen, Zhi-Da
作者单位	Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Wang, Fan,Zhao, Fei,Wang, Bing-Wu,et al. Orbital-Dependent Magnetic Properties of Molecular Cluster Containing High-Spin Co(II) Ions[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2009,109(14):3368-3378.
APA	Wang, Fan.,Zhao, Fei.,Wang, Bing-Wu.,Wang, Ming-Wei.,Zhang, Yuan-Zhu.,...&Chen, Zhi-Da.(2009).Orbital-Dependent Magnetic Properties of Molecular Cluster Containing High-Spin Co(II) Ions.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,109(14),3368-3378.
MLA	Wang, Fan,et al."Orbital-Dependent Magnetic Properties of Molecular Cluster Containing High-Spin Co(II) Ions".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109.14(2009):3368-3378.