Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in...Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations.展开更多
The title compound 2,5-bis(morpholino)-3,4-bis(p-chlorophenyl) thiophene 2 was obtained by the reaction of -thio-p-chlorobenzoyl thioformmorpholine 1 with trimethyl phosphite in refluxing xylene. The crystal is of tri...The title compound 2,5-bis(morpholino)-3,4-bis(p-chlorophenyl) thiophene 2 was obtained by the reaction of -thio-p-chlorobenzoyl thioformmorpholine 1 with trimethyl phosphite in refluxing xylene. The crystal is of triclinic, space group P?with unit cell constants: a = 6.0740(1), b = 10.3250(1), c = 19.779(2) , ?= 76.740(1), = 87.110(1), = 74.920(1), C24H24Cl2N2O2S, Mr = 475.41, Z = 2, V = 1165.7(3) ?, Dc = 1.354 g/cm3, (MoK) = 0.71073, = 0.392 mm-1, F(000) = 496, the final R = 0.0324 and wR = 0.0819 for 3102 observed reflections (I > 2(I)). X-ray analysis reveals that the two morpholinyl groups are located at the -position of thiophene, and the two p-chlorophenyl groups at the -position. Therefore, the title compound is a new symmetric thiophene derivative.展开更多
利用Ando催化剂合成了2-硝基噻吩乙烯。其优化条件是:催化剂的负载量为每30 g Al2O3负载15 g KF,催化剂与2-噻吩甲醛的质量比为4.80∶1,硝基甲烷与2-噻吩甲醛质量比为1.09∶1,采用甲醇作催化剂的溶剂,反应温度控制在0-5℃之间。反应时间...利用Ando催化剂合成了2-硝基噻吩乙烯。其优化条件是:催化剂的负载量为每30 g Al2O3负载15 g KF,催化剂与2-噻吩甲醛的质量比为4.80∶1,硝基甲烷与2-噻吩甲醛质量比为1.09∶1,采用甲醇作催化剂的溶剂,反应温度控制在0-5℃之间。反应时间1.4 h,产率可达95.91%。展开更多
By converting incident light into electric power,self-powered electrochromic window(SP-ECW)can achieve color change in electrochromic layer with no need for external voltage.In this work,a newly-de signed SP-ECW is pr...By converting incident light into electric power,self-powered electrochromic window(SP-ECW)can achieve color change in electrochromic layer with no need for external voltage.In this work,a newly-de signed SP-ECW is proposed for altering its color between deep blue and colorless state according to on/off state of incident light.The device consists of a working electrode with planar integration of photovoltaic(PV)and electrochromic(EC)elements on one electrode,a platinum counter electrode and a redox electrolyte comprising Br^-/Br_3^-couple.A high transmittance modulation of 41%at 582 nm is obtained.Electrical energy converted from light is not only sufficient to drive the device,but also can be outputted to the external circuit.展开更多
基金Supported by the National Natural Science Foundation of China (No. 10774039)the key project of Henan Educational Committee (No. 12A140004)Henan University of Science and Technology for Young Scholars (No. 2009QN0032)
文摘Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-（4- ethoxyphenyl）thiophene （C16Hj2N2OS） are calculated at the HF/6-31＋＋G（d,p） and B3LYP/6- 311 ＋＋G（d,p） levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations.
基金The project was supported by the Natural Science Foundation of Jiangsu Education Committee (99KJB 150001)
文摘The title compound 2,5-bis(morpholino)-3,4-bis(p-chlorophenyl) thiophene 2 was obtained by the reaction of -thio-p-chlorobenzoyl thioformmorpholine 1 with trimethyl phosphite in refluxing xylene. The crystal is of triclinic, space group P?with unit cell constants: a = 6.0740(1), b = 10.3250(1), c = 19.779(2) , ?= 76.740(1), = 87.110(1), = 74.920(1), C24H24Cl2N2O2S, Mr = 475.41, Z = 2, V = 1165.7(3) ?, Dc = 1.354 g/cm3, (MoK) = 0.71073, = 0.392 mm-1, F(000) = 496, the final R = 0.0324 and wR = 0.0819 for 3102 observed reflections (I > 2(I)). X-ray analysis reveals that the two morpholinyl groups are located at the -position of thiophene, and the two p-chlorophenyl groups at the -position. Therefore, the title compound is a new symmetric thiophene derivative.
基金the National Natural Science Foundation of China(21274138,21273207,21474096)the Chinese Academy of Sciences(Integrated system of high efficiency building energy saving and its application,KFZD-SW-403)
文摘By converting incident light into electric power,self-powered electrochromic window(SP-ECW)can achieve color change in electrochromic layer with no need for external voltage.In this work,a newly-de signed SP-ECW is proposed for altering its color between deep blue and colorless state according to on/off state of incident light.The device consists of a working electrode with planar integration of photovoltaic(PV)and electrochromic(EC)elements on one electrode,a platinum counter electrode and a redox electrolyte comprising Br^-/Br_3^-couple.A high transmittance modulation of 41%at 582 nm is obtained.Electrical energy converted from light is not only sufficient to drive the device,but also can be outputted to the external circuit.
