MicroScale Science Institute, Department of Chemistry and Chemical Engineering, Weifang University, Weifang, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Mar;75(3):1051-6. doi: 10.1016/j.saa.2009.12.052. Epub 2009 Dec 22.
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.
3-(1H-苯并[d][1,2,3]三唑-1-基)-1-(4-乙基苯基)-1-氧代-2-丙基-4-乙基苯甲酸酯（BEOE）已经通过元素分析、红外、紫外-可见和荧光光谱进行了合成和表征。其晶体结构也通过 X 射线单晶衍射进行了确定。对于标题化合物，在 B3LYP/6-31G理论水平上进行了结构和振动频率的密度泛函理论（DFT）计算。基于振动分析，计算了标题化合物的热力学性质。还列出了热力学性质与温度之间的相关方程。通过使用 TD-DFT 方法，预测了标题化合物的电子光谱，这表明 B3LYP/6-31G方法可以近似模拟此处呈现的体系的电子光谱。
