%0 Journal Article
%T Theoretical Studies on the Fe-M Interactions and 31P NMR in Fe(CO)_{3}(EtPhPpy)_{2}MX_{2} (X=NCS, SCN, Cl; M=Zn, Cd, Hg)
%A Xiao xuan Huang
%A Xuan Xu
%A Mei xiang Xie
%J Chinese Journal Of Chemical Physics
%@ 1003-7713
%V 21
%N 5
%D 2008
%P 438-444
%K DFT, 31P NMR, Metal-metal interaction, Nature bond orbital
%X To study the Fe?M interactions and their effects on 31P NMR, the structures of Fe(CO)3(EtPhPpy)2 1,Fe(CO)3(EtPhPpy)2M(NCS)2 (2: M=Zn, 3: M=Cd, 4: M=Hg) and Fe(CO)3(EtPhPpy)2CdX2 (5: X=Cl,6: X=SCN) were investigated by density functional theory (DFT) PBE0 method. The stabilities S of complexes follow S(2)>S(3)>S(4) and S(3)≈S(6)>S(5), indicating that 6 is stable and may be synthesized.The complexes with thiocyanate are more stable than that with chloride in Fe(CO)3(EtPhPpy)2CdX2.The strength I of Fe-M interactions follows I(2)≈I(3)