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Syntheses、Theoretical Caiculation and Ion Recognition Properties of New Host Molecules Based on Coumarin-Hydrazone

Author: WangZuo
Tutor: ZhuYuLan
School: Northeast Normal University
Course: Physical and chemical
Keywords: Anion recognition Cation Recognition Coumarin Hydrazon
CLC: O621.13
Type: Master's thesis
Year: 2013
Downloads: 29
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Abstract


We designed and synthesized a series of novel host molecules based oncoumarin-thiazole-hydrazone-unctional structure. Cations and anions recognationproperties of these host molecules were studied by UV-Vis absorption spectroscopy,electrochemical properties and quantum chemical calculations. The main researchresults of this article includes the following aspects:1.10new host molecules based on coumarin-thiazole-hydrazone-functionalwere synthesized. We divided them into three systems:1) host molecules1-3containing two hydrogen bonds of the phenolic hydroxyl group and the hydrazonegroup forbody;2) host molecules4-6containing two coumarin fluorophore;3) themain molecule7-10containing C=N cis-trans isomerization groups and N-Hhydrogen bond donor. Characterization by NMR, MS, FT-IR to figure out molecules’structure.2. By using UV-Vis absorption spectroscopy, we studied recognition propertiesof host molecules1-10with different cations (Mn2+, Fe3+, Fe2+, Co2+, Ni2+, Cu2+, Cu+,Zn2+, Hg2+). The results indicate that the coumarin-thiazol-hydrazone-salicylaldehydeskeleton structure of the host molecules1-3in DMF can recognize Co2+because theUV-Vis absorption spectrum changed significantly.By using UV-Vis absorption spectroscopy, we studied recognition propertiesof host molecules1-10in DMF/H2O （8:2V/V） with different anions （F-, Cl-, Br-, I-,NO2-, H2PO4-, CH3COO-, HSO3-）. The results showed that host molecules1,4,6,10can recognize HSO3-, but host molecules7can recognize HSO3-, F-, CH3COO-.3. Host molecules4,5can recognize Co2+by naked eye because the colour ofsolution changed from yellow to pink. The host molecule6can recognize Cu2+bynaked eye because the colour of solution changed from yellow to colorless. The hostmolecule7can recognize Co2+because the colour of solution changed from yellow topale blue, and can also recognize Ni2+because the colour of solution changed fromyellow to purple.4. From the results of electrochemical experiment, we find that among differentcations(Mn2+、Fe3+、Fe2+、Co2+、Ni2+、Cu2+、Cu+、Zn2+、Hg2+), only the existenceof Hg2+make cyclic voltammetry signals changed for host molecules1-10. Reversible single oxidative peak became into quasi-reversible double oxidative peaks,with the potential-shift ranged from0.06to0.1V, and the reductive peak currentdecreased significantly. Generally, these host molecules showed ability ofelectrochemical recognition to Hg2+.5. By using Density Functional Theory PBE0/6-31G（d）, we optimized theground-state geometry for all the host molecules. We used Gaussian09packagePBE0/6-31G （d） to calculate the molecular frontier orbitals and the electrostaticpotential. Electronic structure calculations provide a theoretical basis for the furtherresearch.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Theory of organic chemistry,physical organic chemistry > Organic Chemistry Structure Theory
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