Synthesis, characterization, crystal structure and DFT studies on 3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate

► 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. ► Density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-311G** level. ► Based on the vibration analysis, thermodynamic properties of the title compound have been calculated. ► By using TD-DFT method, electron spectra for title compound have been predicted and compared with the experimental data.