Synthesis, crystal structures and photoluminescence of 7-(N,N'-diethylamino)-3-phenylcoumarin derivatives.

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.