Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） me...Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） method at the B3LYP/6-31G＊ level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantum- chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds.展开更多
In this work, 1,4-bis(4-phenyl-1,2,3-triazole)benzene, 1,3-bis(4-phenyl-1,2,3-triazole)propane, bis(1-phenyl-1,2,3-triazole)-methylphenylsilane, and 1-ally-4-phenyl-1,2,3-triazole have been designed and synthesized vi...In this work, 1,4-bis(4-phenyl-1,2,3-triazole)benzene, 1,3-bis(4-phenyl-1,2,3-triazole)propane, bis(1-phenyl-1,2,3-triazole)-methylphenylsilane, and 1-ally-4-phenyl-1,2,3-triazole have been designed and synthesized via Click reaction. Fourier transform infrared spectroscopy(FT-IR) and nuclear magnetic resonance spectroscopy(NMR) were used to confirm the compounds' structures. The effect of silicon atom on the optical properties has also been studied. The UV-vis absorption wavelength of silicon-containing compound is about ca. 10 nm red-shifted when compared with that of other three compounds. The fluorescence emission bands of the compounds in CHCl_3 solutions were observed around ca. 440 nm. And the luminescent coordination compound, namely [AgL1?NO_3?3H_2O]n, based on the ligand 1-allyl-4-phenyl-1,2,3-triazole has been prepared. In addition, this complex exhibits a 1 D chain structure. The crystal structure has been determined by single-crystal X-ray diffraction, and the optical properties have been investigated by fluorescence spectrum. In summary, our work may provide new materials with luminescent property which is potentially useful in material fields.展开更多
A study has been carried out of evaluating lipophilicity of some 1 1, 2, 4 triazole compounds by RP HPTLC. An equation that reasonably correlates partition coefficients( c lg P ) with R M 0 values for 23 \{1 1,2,4 tri...A study has been carried out of evaluating lipophilicity of some 1 1, 2, 4 triazole compounds by RP HPTLC. An equation that reasonably correlates partition coefficients( c lg P ) with R M 0 values for 23 \{1 1,2,4 triazole\} compounds was derived and its predictive capability was tested with five 1 1,2,4 triazole compounds. It has been found that RP HPTLC can be extensively applied to determining lipophilicity of \{1 1,2,4 triazole\} compounds.展开更多
基金talents in University (NCET-04-0649) the Natural Science Foundation of Shandong Province (Y2006B07,Z2006B01)
文摘Nine novel triazole compounds containing ester group were designed and synthesized. Their structures were confirmed by elemental, ^1H NMR and IR analyses, and optimized by means of DFF （Density Functional Theory） method at the B3LYP/6-31G＊ level. Based on the quantum-chemical calculation results and the Pearson coefficients between FA and quantum- chemical parameters, V, LogP, MR and EHOMO are shown to be the important relative factors which affect FA of the title compounds.
基金supported by the National Natural Science Foundation of China(No.21274080)
文摘In this work, 1,4-bis(4-phenyl-1,2,3-triazole)benzene, 1,3-bis(4-phenyl-1,2,3-triazole)propane, bis(1-phenyl-1,2,3-triazole)-methylphenylsilane, and 1-ally-4-phenyl-1,2,3-triazole have been designed and synthesized via Click reaction. Fourier transform infrared spectroscopy(FT-IR) and nuclear magnetic resonance spectroscopy(NMR) were used to confirm the compounds' structures. The effect of silicon atom on the optical properties has also been studied. The UV-vis absorption wavelength of silicon-containing compound is about ca. 10 nm red-shifted when compared with that of other three compounds. The fluorescence emission bands of the compounds in CHCl_3 solutions were observed around ca. 440 nm. And the luminescent coordination compound, namely [AgL1?NO_3?3H_2O]n, based on the ligand 1-allyl-4-phenyl-1,2,3-triazole has been prepared. In addition, this complex exhibits a 1 D chain structure. The crystal structure has been determined by single-crystal X-ray diffraction, and the optical properties have been investigated by fluorescence spectrum. In summary, our work may provide new materials with luminescent property which is potentially useful in material fields.
文摘A study has been carried out of evaluating lipophilicity of some 1 1, 2, 4 triazole compounds by RP HPTLC. An equation that reasonably correlates partition coefficients( c lg P ) with R M 0 values for 23 \{1 1,2,4 triazole\} compounds was derived and its predictive capability was tested with five 1 1,2,4 triazole compounds. It has been found that RP HPTLC can be extensively applied to determining lipophilicity of \{1 1,2,4 triazole\} compounds.
