Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal-Bipyramidal Dy-III Single-Ion Magnets

doi:10.1002/chem.201703755

	Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal-Bipyramidal Dy-III Single-Ion Magnets
	Li, Min 1; Wu, Haipeng 1; Yang, Qi 1; Ke, Hongshan 1; Yin, Bing 1; Shi, Quan 2; Wang, Wenyuan 1; Wei, Qing 1; Xie, Gang 1; Chen, Sanping 1
刊名	CHEMISTRY-A EUROPEAN JOURNAL
	2017-12-14
卷号	23 期号:70 页码:17775-17787
关键词	Dysprosium Magnetic Relaxation Schiff Base Ligands Single-ion Magnets Superparamagnetic Behavior
ISSN号	0947-6539
DOI	10.1002/chem.201703755
文献子类	Article
英文摘要	Taking advantage of the steric hindrance and charge-driving effects, four air-stable pentagonal bipyramidal mononuclear Dy-III compounds were hydrothermally synthesized. With a tetradentate ligand, N,N'-bis(2-methylenepyridinyl)ethylenediamine (Bpen), invariably coordinates to Dy-III in an equatorial plan, 1-3 achieve an orderly transformation of the ligand field by sequentially replacing the remaining sites of the Dy-III ion. Compound 4 possesses the same coordination atoms but a different peripheral coordination sphere with 3. Magnetic characterizations display that the compounds are field-induced single-ion magnets (SIM) with actually low barriers, even though 2 has both the same atoms and a similar geometry of the first sphere compared with [Dy(bbpen)Cl] (2, H(2)bbpen=N,N'-bis(2-hydroxybenzyl)-N,N'-bis(2-methylpyridyl)ethylenediamin), a high-performance SIM previously reported. Detailed ab initio calculations have been employed to further elucidate the electronic and magnetic structure of the low-lying energy levels of compounds 1-4 and 2'. The theoretical results indicate there is an apparent difference in the electronic structure for these compounds. The analysis on the electrostatic potential further demonstrates that although the pentagonal bipyramidal D-5h is one of the ideal configurations expected, the electron density of the donor atoms from the different hybridizations and other functional groups, outside the first sphere, should also be considered in the rational design of promising molecular magnets.
WOS关键词	MONONUCLEAR DYSPROSIUM COMPLEX ; MOLECULE MAGNETS ; AB-INITIO ; ANISOTROPY BARRIER ; LOCAL SYMMETRY ; LIGAND-FIELD ; RELAXATION ; TEMPERATURE ; QUASI-D-5H ; BLOCKING
WOS研究方向	Chemistry
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000418075600022
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168384]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Yin, Bing; Chen, Sanping
作者单位	1.Northwest Univ, Coll Chem & Mat Sci, Minist Educ, Key Lab Synthet & Nat Funct Mol Chem, Xian 710069, Shaanxi, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, A457 Zhongshan Rd, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Li, Min,Wu, Haipeng,Yang, Qi,et al. Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal-Bipyramidal Dy-III Single-Ion Magnets[J]. CHEMISTRY-A EUROPEAN JOURNAL,2017,23(70):17775-17787.
APA	Li, Min.,Wu, Haipeng.,Yang, Qi.,Ke, Hongshan.,Yin, Bing.,...&Chen, Sanping.(2017).Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal-Bipyramidal Dy-III Single-Ion Magnets.CHEMISTRY-A EUROPEAN JOURNAL,23(70),17775-17787.
MLA	Li, Min,et al."Experimental and Theoretical Interpretation on the Magnetic Behavior in a Series of Pentagonal-Bipyramidal Dy-III Single-Ion Magnets".CHEMISTRY-A EUROPEAN JOURNAL 23.70(2017):17775-17787.