Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies of [{Cu(mepirizole)Br}2(-OH)(mg src="http://pu
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- 作者：Emilio Escrivà ; Julia Garcí ; a-Lozano ; José ; Martí ; nez-Lillo ; Hugo Nuñ ; ez ; Juan Server-Carrió ; Lucí ; a Soto ; Rosa Carrasco ; and Joan Cano
- 刊名：Inorganic Chemistry
- 出版年：2003
- 出版时间：December 15, 2003
- 年：2003
- 卷：42
- 期：25
- 页码：8328 - 8336
- 全文大小：143K
- 年卷期：v.42,no.25(December 15, 2003)
- ISSN：1520-510X
文摘
A novel MG SRC="/images/entities/mgr.gif">-pyrazolato-
mages/entities/mgr.gif">-hydroxo-dibridged copper(II) complex has been synthezised and structurally characterized: [{Cu(mepirizole)Br}2(mages/entities/mgr.gif">-OH)(mages/entities/mgr.gif">-pz)] (mepirizole = 4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine; pz = pyrazolate). The title compound crystallizes in the monoclinic system, space group P21/c, witha = 15.618(2) Å, b = 15.369(3) Å, c = 16.071(3) Å, and mages/gifchars/beta2.gif" BORDER=0 ALIGN="middle"> = 112.250(1)mages/entities/deg.gif">. The structure is built up of dinuclear[{Cu(mepirizole)Br}2(mages/entities/mgr.gif">-OH)(mages/entities/mgr.gif">-pz)] units with five-coordinated copper(II) ions (CuBrN3O chromophores) linked bymages/entities/mgr.gif">2-OH and mages/entities/mgr.gif">2-pyrazolato bridges that are well separated from each others. The intramolecular copper-copperdistance is 3.378(3) Å. Magnetic susceptibility data show that the copper atoms are strongly antiferromagneticallycoupled with J = -770 cm-1. The obtained triplet-singlet energy gap is compared with those reported for a seriesof related dimers. The strong antiferromagnetic coupling arising from the complementarity of the hydroxo andpyrazolato bridges has been discussed on the basis of DFT calculations.