Ferrocene Derivatives Of Heterocyclic Synthesis, Crystal Structure And Nature Of The Study

Since ferrocene has been found in 1951, the synthesis and research of its capability have been prevailed for almost 50 years. Now ferrocene derivatives have been applied widely to so many fields such as heterocycles catalysts and potential applications of material sciences such as molecular sensor, and molecular magnetic and non-linear optical materials. The combination of ferrocene and heteronudears to get ferrocene heterocycles of novel structure and unique performance is a research focus in recent years.In our thesis, we synthesized three crystal structures of single crystal. There chemical formula are FcCONHCH₃C₆H₅N (L1) , FcCONHC₂N₂SH₂ (L2) and {[Cd(L1)(MeOH)Cl₄]}_n each. And we cultivated their single crystal at the room temperature. Through X-ray single crystal diffraction we obtain their crystal structure. The results showed that there was only a kind of type and two kinds of different ways of arranging in the chemical compound of L1 and L2.The crystal structure of {[Cd(L1)(MeOH)Cl₄]}_n is a limitless extending and one-dimensional CdCl₂ chain in which cadmium(â…¡) ions are doubly bridged by pairs of iodine atoms, and Polymer (crystallizes as infinite CdCl₂ chains the 11 and methyl alcohol complete the octahedral coordination of the cadmium atoms. In chemical compound L1 and L2, there are two kinds of different ways of arranging.We investigated these compounds by IR spectrum, NMR spectrum, elementary analysis, UV spectrum and cyclic voltammetry. We studied their ultraviolet spectra under the irradiation by high pressure mercury lamp, and found that the stronger absorptive peaks at about 300nm and 440nm are more and more lower. These indicate that these all have better photosensitivity and the cause may be that the ferrocene entities in these compounds decompose under the irradiation by high pressure mercury lamp. The electrochemical behavior of three new compounds had been investigated by cyclic voltammetry, including the effect of acidity and basicity responses in mixed solvent of H₂O and C₂H₅OH, and the results that they indicated good electric chemical properties in acid environment. But under the alkaline condition, we can not get their intact pictures of volt-ampere of circulation. Through analysis we draw the conclusion, the existence of ferroceneentities in these chemical compounds is the main reason that they display the electricity chemical property, but acyl amine base group and heterocycle in these chemical compounds, will take place the proton in various degree under the acid condition, make to reduce peak and different to some extent under the medium-sized terms to oxidize them. In addition, we calculate compound LI and L2 through quantum chemistry, the molecular structures and frontier molecular orbital characteristics and energy-level of them were discussed systematically. Data indicate these chemical compounds contributed to the occupying molecule track (HOMO) at most stem from ferrocene base mainly, and contributed to low latitude molecule track (LUMO) stem from heterocycle mainly.