Antipyrine Derivatives Were The Synthesis, Structure And Physical Properties Of Light

Along with the development of the society, organic materials are brought to our attention inmaterial science, due to their light weight, esay synthsis of many organics with photosensitivingproperties. The organic materials have exhibit prospective applications in optical material field.In this paper, four antipryine derivatives were designed synthesized, and their structures andphotofunctional proerties are discussed by an experimental and theoretical combined method.The concrete works are mainly as follows1. Design and synthesis of four antipyrine derivativesThrough consulting a large number of literature and according to the conditions ofphotoelectric conversion (donor/receptor material), Selected three electron donor material(N-Ethylcarbazole,2,2-Bithiophene,1-Methoxynaphthalene), Synthesis of three compoundswith C=N bond by aldehyde condensation reaction of ammonia. Then Selected two electrondonor (material maleic anhydride and phthalic anhydride), Synthesis of two sub-lactamderivatives of antipyrine by the condensation reaction of amino and anhydride.2. Characterization and analysisFour kinds of compounds were raised as crystal, detected the crystal structure by X-raydiffraction, use the testing data as initial data, the crystal structure has been optimized in the helpof Gaussian software. By comparing the results of experiments and optimization and analyze thestructure of molecular, identify the structural characteristics and Provide experience and data forfuture research.3. Infrared and Raman spectroscopyInfrared and Raman spectroscopy were detected by the Bruker IFS66V FI-IR infraredspectrometer and RENISHAW inVia Raman spectroscopy, the infrared and Raman spectra weresimulated through the curve fitting method and Infrared and Raman Spectra accused identified inthe help of Gauss View software4. Electron transfer trends have been identified by Natural bond orbital analysisBy NBO analysis, the electron transfer trend under the conditions of outside interferencewere discussed. Clear that through the icon. Theoretically, these four products can achieve thephoton to the electron transformation.5. Non-linear optical properties of the product were obtainedIn this paper, molecular dipole moment (μ0), polarizability (α0) and first-orderhyperpolarizability (β0) were obtained by the method B3LYP and in6-31G (d) basis set level,ultimately identify four products is greater than the rate of first-order hyperpolarizability of urea,indicating that the four kinds of products are likely to be a good NLO material. Frontier orbital analysis shows that non-linear have a close relationship with the molecular frontier orbitals.