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In order to study the Fe-Cu interactions and their effects on 31P NMR,the structures of mononuclear complex Fe(CO)3(Ph2Ppy)2 1 and binuclear complexes Fe(CO)3(Ph2Ppy)2(CuXn) (2:Xn=Cl22-,3:Xn=Cl-,4:Xn=Br-) are calculated by density functional theory (DFT)