Zhang Hui, Yu Tianzhi, Zhao Yuling, Fan Duowang, Chen Lili, Qiu Yongqing, Qian Long, Zhang Kai, Yang Changhui
Key Laboratory of Opto-Electronic Technology and Intelligent Control, Lanzhou Jiaotong University, Ministry of Education, Lanzhou 730070, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Apr;69(4):1136-9. doi: 10.1016/j.saa.2007.06.013. Epub 2007 Jun 22.
The structure of 7-(N,N'-diethylamino)-coumarin-3-carboxylic acid (DCCA) was verified by single crystal X-ray crystallography. The UV-vis absorption and fluorescence of DCCA were discussed. The compound exhibits strong blue emission under ultraviolet light excitation. The molecular structure of DCCA was optimized using density function theory (DFT) at B3LYP/6-31G level, showing that the optimized geometers parameters are in good agreement with experiment data. In addition, the HOMO and LUMO levels of DCCA were deduced.
通过单晶X射线晶体学对7-(N,N'-二乙氨基)-香豆素-3-羧酸（DCCA）的结构进行了验证。讨论了DCCA的紫外可见吸收和荧光性质。该化合物在紫外光激发下呈现出强烈的蓝色发射。采用密度泛函理论（DFT）在B3LYP/6-31G水平上对DCCA的分子结构进行了优化，结果表明优化后的几何参数与实验数据吻合良好。此外，还推导了DCCA的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能级。
