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	Theoretical study on photoinduced magnetization process: Possible meta-stable molecular structure for a photomagnetic high-spin molecule [Mo-IV(CN)(2)(CN-CuL)(6)](8+)
	Wang, Bingwu ; Wang, Mingwei ; Chen, Zhida
	2007
关键词	photoinduced magnetization ferromagnetic coupling compounds containing Mo-IV and Cu-(II) DFT MRCI PRUSSIAN BLUE ANALOGS AB-INITIO CALCULATIONS COBALT-IRON CYANIDE FERRIMAGNETIC SYSTEMS ALKALI CATION C-I METASTABLE STATE CHARGE-TRANSFER TRANSITION MECHANISM
英文摘要	An intermediate in photoinduced magnetization process for the photomagnetic high-spin molecule [Mo-IV(CN)2(CN-CuL)(6)](8+) is studied with quantum chemistry calculations of the density functional theory and the ab initio multireference configuration interaction methods. It is found that the intramolecular electronic transfer from Mo-IV to Cu-II leads one trigonal-bipyamid coordinated Cun(II) to be changed to the tetrahedral coordinated Cut with the light irradiation. The calculated magnetic properties show that the paramagnetic system [Mo-IV(CN)(2)(CN-Cu"L)(6)](8+) with six isolated spin 1/2 Cu ions is changed to ferromagnetic coupling high-spin system [Mo-v(CN)(2)(CN-Cu"L)(5)(CN-(CuL)-L-1)](8+). These calculations will help to understand photoinduced magnetization phenomenon and provide a clue for the synthesization of new reversible photoinduced magnetic compounds. (c) 2006 Elsevier Ltd. All rights reserved.; Chemistry, Inorganic & Nuclear; Crystallography; SCI(E); CPCI-S(ISTP); 0
语种	英语
DOI标识	10.1016/j.poly.2006.09.099
内容类型	其他
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/250136]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, Bingwu,Wang, Mingwei,Chen, Zhida. Theoretical study on photoinduced magnetization process: Possible meta-stable molecular structure for a photomagnetic high-spin molecule [Mo-IV(CN)(2)(CN-CuL)(6)](8+). 2007-01-01.

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