Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex

doi:10.1360/982004-832

CORC > 化学研究所 > 中国科学院化学研究所

	Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex
	Zhang, GQ ; Huang, JG ; Huang, YH ; Fang, DC ; Zhang, DQ
刊名	CHINESE SCIENCE BULLETIN
	2005-09-01
卷号	50 期号:18 页码:1999-2004
关键词	Nitronyl Nitroxide Ag (i) Complex Antiferromagnetic Coupling Density Function Theory Molecular Orbital Method
ISSN号	1001-6538
DOI	10.1360/982004-832
英文摘要	The mechanism of antiferromagnetic coupling in an Ag (I) complex of nitronyl nitroxide is investigated by means of the broken-symmetry approach within the density functional method (DFT-BS). The magneto-structural correlation and the single-occupied molecular orbital (SOMO) analysis reveal the existence of the antiferromagnetic coupling pathway along nitronyl nitroxide units via Ag (I) ion, and that the Ag (I) ion plays an important bridge role. The spin population analysis also shows the existence of spin delocalization along the ONCNO-Ag-ONCNO chain. It is found that the non-typical covalent bonds with major ionic character between Ag (I) ions and oxygen atoms of nitronyl nitroxide units can be used to mediate the spin-spin interaction of nitronyl nitroxides.
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000233353700007
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/56795]
专题	中国科学院化学研究所
通讯作者	Huang, YH
作者单位	1.Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China 2.Quijing Normal Coll, Dept Phys, Qujing 655000, Peoples R China 3.Jinggangshan Coll, Dept Chem, Jian 343009, Peoples R China 4.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Organ Solids Lab, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Zhang, GQ,Huang, JG,Huang, YH,et al. Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex[J]. CHINESE SCIENCE BULLETIN,2005,50(18):1999-2004.
APA	Zhang, GQ,Huang, JG,Huang, YH,Fang, DC,&Zhang, DQ.(2005).Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex.CHINESE SCIENCE BULLETIN,50(18),1999-2004.
MLA	Zhang, GQ,et al."Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex".CHINESE SCIENCE BULLETIN 50.18(2005):1999-2004.