title: 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.
abstract: 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 and fluorescence spectroscopy. Its crystal structure has also been determined by X-ray single crystal diffraction. For BOTN, density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-311G** level. The comparisons between the experimental vibrational frequencies and the predicted data show that B3LYP/6-311G** method can simulate the IR of BOTN on the whole. Based on the vibration analysis, thermodynamic properties of BOTN have been calculated. The correlative equations between the thermodynamic properties and the temperatures have also been listed. The experimental UV-vis spectra present two peaks and theoretical UV-vis spectra obtained by TD-DFT method exhibit three peaks. The comparison between them suggests that the B3LYP/6-311G** method can only approximately simulate the UV-vis spectra of BOTN. The fluorescence determination reveals two emission bands at 423 and 489 nm, respectively.
authors: Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Normal University, Huaian, Jiangsu, PR China. zhaopusu@163.com
authors: Pusu
authors: P
authors: Zhao
authors: Xiumei
authors: X
authors: Gao
authors: Jie
authors: J
authors: Song
authors: Xiaojun
authors: X
authors: Sun
authors: Wu lan
authors: Wl
authors: Zeng
mesh_terms: D018360:Crystallography, X-Ray; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D009525:Niacin / Q000031:analogs & derivatives* / Q000138:chemical synthesis* / Q000737:chemistry*; D011789:Quantum Theory; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics; D014230:Triazoles / Q000138:chemical synthesis* / Q000737:chemistry*; D014732:Vibration
chemical_list: C560242:3-(1H-benzo(d)(1,2,3)triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate; D014230:Triazoles; D009525:Niacin