کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236943 | 968880 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, characterization, crystal structure and DFT studies on 3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-ethylphenyl)-1-oxopropan-2-yl-4-ethylbenzoate
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Synthesis, characterization, crystal structure and DFT studies on 3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-ethylphenyl)-1-oxopropan-2-yl-4-ethylbenzoate Synthesis, characterization, crystal structure and DFT studies on 3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-ethylphenyl)-1-oxopropan-2-yl-4-ethylbenzoate](/preview/png/1236943.png)
چکیده انگلیسی
3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-ethylphenyl)-1-oxopropan-2-yl-4-ethyl-benzoate (BEOE) has been synthesized and characterized by elemental analysis, IR, UV-vis and fluorescence spectroscopy. Its crystal structure has also been determined by X-ray single crystal diffraction. For the title compound, density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-31G* level of theory. Based on the vibration analysis, thermodynamic properties of the title compound have been calculated. The correlative equations between the thermodynamic properties and temperatures have also been listed. By using TD-DFT method, electron spectra of the title compound have been predicted, which suggests the B3LYP/6-31G* method can approximately simulate the electron spectra for the system presented here.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 75, Issue 3, March 2010, Pages 1051-1056
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 75, Issue 3, March 2010, Pages 1051-1056
نویسندگان
Wulan Zeng, Fangfang Jian, Huanmei Guo, Huaxiang Zhang,