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

作　　者：孙柏旺 赵琦华 廖代正 姜宗慧 阎世平 王耕霖 姚心侃 王宏根 王磊光 陈海建 

机构地区：[1]Department of Chemistry, Nankai University, Tianjin 300071, China [2]State Key Laboratory of Coordination Chemistry, Nanjing 210093 [3]China [4]Central Laboratory, Nankai University, Tianjin 300071, China [5]Department of Physics, Nankai University, Tianjin 300071, China

出　　处：《Science China Chemistry》2000年第1期105-112,共8页中国科学（化学英文版）

摘　　要：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.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 groupC2/c,a=1.9012(4),b=1.3718(3),c=2.1620(4) nm, ?=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, andE2=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.

关 键 词：BIRADICAL crystal STRUCTURE MAGNETISM molecular mechanics. 

分 类 号：O641[理学—物理化学]