铜配合物(bmim)_2[Cu_3(μ_3-Cl)_2(μ-pz)_3Cl_3]离子液体的磁性理论研究
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摘要
采用密度泛函理论和对称性破损态方法,研究了三核铜配物(bmim)_2[Cu_3(μ_3-Cl)_2(μ-pz)_3Cl_3]离子液体(bmim+=1-丁基-3甲基咪唑阳离子,pz-=吡唑阴离子)的铁磁性质.通过5种密度泛函方法(B3P86,B3LYP,PBE0,M06和B3PW91)在5个基组(SDD,LANL2DZ,6-31G,6-31++G/SVP和TZVP/SVP)水平下计算了配合物的磁耦合常数.计算结果表明,所有数据都与实验值符号一致,其中在PBE0/SDD水平上,对该配合物的耦合常数计算值为22.03cm-1,与实验数值(15.6cm-1)符合程度最好.
The ferromagnetic properties of complex (bmim)_2[Cu_3(μ_3-Cl)_2(μ-pz)_3Cl_3] ionic liquids(bmim+=1-butyl3-methylimidazole cationic,pz-=pyrazole anionic)have been inverstigated by DFT and symmetry broken state method.The coupling constant was calculated by different methods(B3 P86,B3 LYP,PBE0 M06 and B3 PW91)and basis sets(SDD,LANL2 DZ,6-31 G,6-31++G/SVP and TZVP/SVP)for the complex.The computational results show that all the data are consistent with the positive sign of experimental value,and the PBE0/SDD level gives the best Jabto be 22.03 cm-1,which is in agreement with the experimental value(15.6 cm-1).
The ferromagnetic properties of complex (bmim)_2[Cu_3(μ_3-Cl)_2(μ-pz)_3Cl_3] ionic liquids(bmim+=1-butyl3-methylimidazole cationic,pz-=pyrazole anionic)have been inverstigated by DFT and symmetry broken state method.The coupling constant was calculated by different methods(B3 P86,B3 LYP,PBE0 M06 and B3 PW91)and basis sets(SDD,LANL2 DZ,6-31 G,6-31++G/SVP and TZVP/SVP)for the complex.The computational results show that all the data are consistent with the positive sign of experimental value,and the PBE0/SDD level gives the best Jabto be 22.03 cm-1,which is in agreement with the experimental value(15.6 cm-1).
引文
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