1′-碘代二茂铁甲醛肟酯的设计与合成

Design,Synthesis and Crystal Structure of 1'-Iodoferrocenecarbaldehyde Oxime Esters

以含多功能团的1′-碘代二茂铁甲醛为起始原料,设计合成了4种1′-碘代二茂铁甲醛肟酯类化合物3a～3d,并用IR,1H NMR,MS和元素分析对其结构进行了确认,其中化合物3a的单晶结构经X射线单晶衍射确证其属单斜晶系(Monoclinic),P2(1)/n空间群,晶胞参数:a=0.6328(3)nm,b=1.0634(7)nm,c=2.3815(13)nm,α=90°,β=93.546(19)°,γ=90°,Z=4,μ=2.883mm-1,Dc=1.910g/cm3,F(000)=896.晶胞堆积图证明化合物3a的分子之间通过电子的授受作用、π-π堆积和氢键等弱相互作用组装成三维四方形管状空穴结构.这种空穴结构可以选择性地对客体分子进行识别.

The multi-functional 1′-iodoferrocenecarbaldehyde is a versatile building block in organic synthesis. Four novel 1′-iodoferrocenecarbaldehyde oxime esters were designed and synthesized on the basis of 1′-iodoferrocenecarbaldehyde. The compounds were confirmed by means of elemental analysis, IR spectrum, 1H NMR, MS and X-ray single-crystal diffraction analysis. The crystal of compound 3a belongs to a monoclinic system, space group P2（ 1 ）/n with cell parameters a =0. 6328（3） nm, b = 1. 0634（7） nm, c = 2.3815（13） nm, α=90°, β=93.546（19）°, γ =90°, Z=4,μ =2.883 mm-1, Dc =1.910 g/cm3, F（000） =896. The crystal structure of compound 3a shows that the molecules can form three-dimension supramolecular cavity assemblies via hydrogen bond, static interaction and aromatic π-π stacking interactions. This special assemblies could selectively recognise some of the guest molecules.