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.
