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Synthesis,and Experimental and Theoretical Characterization of 3-(4-(Dimethylamino) benzylidene)-1,5-dioxaspiro[5.5] Undecane-2,4-dione

Synthesis,and Experimental and Theoretical Characterization of 3-(4-(Dimethylamino) benzylidene)-1,5-dioxaspiro[5.5] Undecane-2,4-dione
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摘要 The title molecule, 3-(4-(dimethylamino)benzylidene)-l,5-dioxaspiro[5.5] unde- cane-2,4-dione (I), was synthesized and characterized by elemental analysis, IR, UV-vis spectra and X-ray diffraction analysis. The compound belongs to the triclinic system, space group Pi with a = 6.3640(6), b = 7.7404(8), c = 16.2890(18) A, α = 86.860(2), β = 85.837(2), γ = 79.6720(10)°, V = 786.60(14) A3, D, = 1.331 g/cm3, and F(000) = 336. Geometrical structure of the title compound was optimized by density functional theory (DFT) using B3LYP method with 6-31G** as the basis set. The vibrational frequencies were calculated by the DFT method and the results are consistent with the observed frequencies. The electronic absorption spectra were studied with the time- dependent density functional theory (TD-DFT), showing the calculation results in good agreement with the corresponding experimental data. The title molecule, 3-(4-(dimethylamino)benzylidene)-l,5-dioxaspiro[5.5] unde- cane-2,4-dione (I), was synthesized and characterized by elemental analysis, IR, UV-vis spectra and X-ray diffraction analysis. The compound belongs to the triclinic system, space group Pi with a = 6.3640(6), b = 7.7404(8), c = 16.2890(18) A, α = 86.860(2), β = 85.837(2), γ = 79.6720(10)°, V = 786.60(14) A3, D, = 1.331 g/cm3, and F(000) = 336. Geometrical structure of the title compound was optimized by density functional theory (DFT) using B3LYP method with 6-31G** as the basis set. The vibrational frequencies were calculated by the DFT method and the results are consistent with the observed frequencies. The electronic absorption spectra were studied with the time- dependent density functional theory (TD-DFT), showing the calculation results in good agreement with the corresponding experimental data.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第11期1603-1610,共8页 结构化学(英文)
基金 Project supported by the Natural Science Foundation of Shandong Province(Nos.ZR2010CL011 and ZR2010BM033)
关键词 SYNTHESIS crystal structure DFT calculation vibrational frequencies electronic spectra synthesis, crystal structure, DFT calculation, vibrational frequencies,electronic spectra
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