Synthesis, structure, magnetic properties and molecular mechanics study on the dinuclear copper (II) with biradical

Dinuclear copper complex with biradicals [Cu(hfac)2]2PhBNM(PhBNM = 2,5-bimethyl- 1,4-bis(4,4,5,5-tetramethyllimidazoline-1-oxyl-3-oxide)phenyl,hfac=hexafluoroacetylacetonate) has been synthesized and characterized. It crystallized in the monoclinic system, with space group C2/c, a=1.9012(4), b=1.3718(3), c=2.1620(4) nm, β=97.55(3)°,Z=4. The X-ray structure analysis shows that the molecular structure consists of two kinds of conformations. The ratio of them is 7:3. The energy of two conformations, calculated with molecular mechanics, are different, E1=740 kJ/mol, and E2=771 kJ·mol-1. The CNDO/k results on the complex indicate that the orbital energy of low spin state is lower than that of high spin state, which correspond with the results of magnetic measurement.

作 者： SUN Baiwang ZHAO Qihua LIAO Daizheng JIANG Zonghui YAN Shiping WANG Genglin YAO Xinkan WANG Honggen WANG Leiguang CHEN Haijian   作者單位： SUN Baiwang,ZHAO Qihua,LIAO Daizheng,JIANG Zonghui,YAN Shiping,WANG Genglin(Department of Chemistry, Nankai University, Tianjin 300071, China)

YAO Xinkan,WANG Honggen(State Key Laboratory of Coordination Chemistry, Nanjing 210093)

WANG Leiguang,CHEN Haijian(Department of Physics, Nankai University, Tianjin 300071, China) 

刊 名： 中國科學B輯（英文版）  EI SCI 英文刊名： SCIENCE IN CHINA(SERIES B)  年，卷(期)： 2000 43(1)  分類號： O6  關鍵詞： biradical   crystal structure   magnetism   molecular mechanics  

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