title: 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.
abstract: 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.
authors.affiliation: MicroScale Science Institute, Department of Chemistry and Chemical Engineering, Weifang University, Weifang, PR China.
authors.forename: Wulan
authors.initials: W
authors.lastname: Zeng
authors.forename: Fangfang
authors.initials: F
authors.lastname: Jian
authors.forename: Huanmei
authors.initials: H
authors.lastname: Guo
authors.forename: Huaxiang
authors.initials: H
authors.lastname: Zhang
mesh_terms: D001565:Benzoates / Q000737:chemistry*; D003198:Computer Simulation; D018360:Crystallography, X-Ray / Q000379:methods*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D013050:Spectrometry, Fluorescence; D013816:Thermodynamics; D014732:Vibration
chemical_list: D001565:Benzoates