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Theoretical Studies on the Fe-M Interactions and 31P NMR in Fe(CO)3(EtPhPpy)2MX2 (X=NCS, SCN, Cl; M=Zn, Cd, Hg)
Xiao-xuan Huang,Xuan Xu*,Mei-xiang Xie
Author NameAffiliationE-mail
Xiao-xuan Huang School of Chemistry and Environment, Key Lab of Technology on Electrochemical Energy Storage and Power Generation in Guangdong Universities, South China Normal University, Guangzhou 510006,China  
Xuan Xu* School of Chemistry and Environment, Key Lab of Technology on Electrochemical Energy Storage and Power Generation in Guangdong Universities, South China Normal University, Guangzhou 510006,China xuxuan@scnu.edu.cn 
Mei-xiang Xie School of Chemistry and Environment, Key Lab of Technology on Electrochemical Energy Storage and Power Generation in Guangdong Universities, South China Normal University, Guangzhou 510006,China  
Abstract:
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)
Key words:  DFT, 31P NMR, Metal-metal interaction, Nature bond orbital
FundProject:
Theoretical Studies on the Fe-M Interactions and 31P NMR in Fe(CO)3(EtPhPpy)2MX2 (X=NCS, SCN, Cl; M=Zn, Cd, Hg)
黄小璇,许旋*,谢梅香
摘要:
采用密度泛函理论PBE0方法,计算了单核配合物[Fe(CO)3(EtPhPpy)2] (1)、双核配合物[Fe(CO)3(EtPhPpy)2M(NCS)2] (2:M=Zn,3: M=Cd,4: M=Hg) 和[Fe(CO)3(EtPhPpy)2CdX2] (5:X=Cl,6: X=SCN)的几何构型和电子结构,研究了Fe-M相互作用及其对31P化学位移的影响. 结果表明:配合物的稳定性(S)为S(2)>S(3)>S(4),S(3)≈S(6)>S(5).在[Fe(CO)3(EtPhPpy)2CdX2]体系中,含[SCN]-配合物的稳定性大于含Cl-的. Fe-M相互作用的强度(I )顺序为I (2)≈I (3)
关键词:  密度泛函理论,31P NMR,金属-金属相互作用,自然键轨道
DOI:10.1088/1674-0068/21/05/438-444
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