1. 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
- Author
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Fangfang Jian, Hua-Xiang Zhang, Huanmei Guo, and Wu-Lan Zeng
- Subjects
Models, Molecular ,Molecular Structure ,Chemistry ,Molecular Sequence Data ,Crystal structure ,Crystallography, X-Ray ,Benzoates ,Vibration ,Atomic and Molecular Physics, and Optics ,Fluorescence spectroscopy ,4-ethylbenzoate ,Analytical Chemistry ,D-1 ,Characterization (materials science) ,Crystallography ,Spectrometry, Fluorescence ,Elemental analysis ,Thermodynamics ,Molecule ,Computer Simulation ,Density functional theory ,Instrumentation ,Spectroscopy - 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.
- Published
- 2010