Key Laboratory of Opto-Electronic Technology and Intelligent Control (Lanzhou Jiaotong University), Ministry of Education, Lanzhou, Gansu, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Mar;75(3):1036-42. doi: 10.1016/j.saa.2009.12.049. Epub 2009 Dec 21.
Two new coumarin derivatives, 7-(N,N'-diethylamino)-3-(4-hydroxyphenyl)-coumarin and 7-(N,N'-diethylamino)-3-(4-bromophenyl)-coumarin, were synthesized successfully. Their structures were verified by single crystal X-ray crystallography. The UV-vis absorption and fluorescence of the compounds were discussed. The compounds exhibit strong blue emission under ultraviolet light excitation. The molecular structures, the lowest energy transitions and the UV-vis spectra of 7-(N,N'-diethylamino)-3-(4-hydroxyphenyl)-coumarin and 7-(N,N'-diethylamino)-3-(4-bromophenyl)-coumarin have been studied with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at B3LYP/6-31G(d) level.
成功合成了两种新的香豆素衍生物，7-(N,N'-二乙基氨基)-3-(4-羟基苯基)-香豆素和 7-(N,N'-二乙基氨基)-3-(4-溴苯基)-香豆素。通过单晶 X 射线晶体学对其结构进行了验证。讨论了化合物的紫外-可见吸收和荧光性质。这些化合物在紫外光激发下表现出强烈的蓝色发射。采用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）在 B3LYP/6-31G(d)水平上研究了 7-(N,N'-二乙基氨基)-3-(4-羟基苯基)-香豆素和 7-(N,N'-二乙基氨基)-3-(4-溴苯基)-香豆素的分子结构、最低能量跃迁和紫外-可见光谱。
