Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1235987 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2011 | 7 Pages |
Abstract
⺠3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate (BOTN)has been synthesized and characterized by elemental analysis, IR, UV-Vis, fluorescence spectroscopy and X-ray single crystal diffraction. ⺠Density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-311G** level. ⺠Based on the vibration analysis, thermodynamic properties of the title compound have been calculated. ⺠By using TD-DFT method, electron spectra for title compound have been predicted and compared with the experimental data.
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Authors
Pusu Zhao, Xiumei Gao, Jie Song, Xiaojun Sun, Wu lan Zeng,