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Citation: LI Qin-Yu, XU Xuan. Fe—Hg Interactions and ³¹P Chemical Shifts in [Fe(CO)₃(PPh₂R)₂(HgCl₂)] (R=pym, fur, py, thi)[J]. Acta Physico-Chimica Sinica, ;2007, 23(12): 1875-1880. doi: 10.1016/S1872-1508(07)60091-6 shu

Fe—Hg Interactions and ³¹P Chemical Shifts in [Fe(CO)₃(PPh₂R)₂(HgCl₂)] (R=pym, fur, py, thi)

LI Qin-Yu ,
XU Xuan

1.
School of Chemistry and Environment, South China Normal University, Guangzhou 510006, P. R. China

Received Date: 14 May 2007
Available Online: 8 October 2007

In order to study the effects of R group on Fe—Hg interactions and 31P chemical shifts, the structures of mononuclear complexes Fe(CO)3(PPh2R)2 (R=pym: 1, fur: 2, py: 3, thi: 4; pym=pyrimidine, fur=furyl, py=pyridine, thi=thiazole) and binuclear complexes [Fe(CO)3(PPh2R)2(HgCl2)] (R=pym: 5, fur: 6, py: 7, thi: 8) were studied by using the density functional theory (DFT) PBE0 method. The 31P chemical shifts were calculated by PBE0-GIAO method. Nature bond orbital (NBO) analyseswere also performed to explain the nature of the Fe—Hg interactions. The conclusions can be drawn as follows: (1) The complexes with nitrogen donor atoms are more stable than those with O or S atoms. The more N atom there are, the higher is the stabilitity of the complex. (2) The Fe—Hg interactions play a dominant role in the stabilities of the complexes. In 5 or 6, there is a σ-bond between Fe and Hg atoms, However, in 7 and 8, the Fe—Hg interations act as σP—Fe→nHg and σC—Fe→nHg delocalization. (3) Through Fe邛Hg interactions, there is charge transfer from R groups towards the P, Fe, and Hg atoms, which increases the electron density on P nucleus in binuclear complexes. As a result, compared with their mononuclear complexes, the 31P chemical shifts in binuclear complexes show some reduction.
- DFT (PBE0); GIAO; Fe—Hg Interaction; 31P NMR; NBO
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Fe—Hg Interactions and 31P Chemical Shifts in [Fe(CO)3(PPh2R)2(HgCl2)] (R=pym, fur, py, thi)

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通讯作者: 陈斌, bchen63@163.com

Fe—Hg Interactions and ³¹P Chemical Shifts in [Fe(CO)₃(PPh₂R)₂(HgCl₂)] (R=pym, fur, py, thi)