Crystal structure and photoluminescence of 7-(N,N'-diethylamino)-coumarin-3-carboxylic acid

Hui Zhang; Tianzhi Yu; Yuling Zhao; Duowang Fan; Lili Chen; Yongqing Qiu; Long Qian; Kai Zhang; Changhui Yang

doi:10.1016/j.saa.2007.06.013

Crystal structure and photoluminescence of 7-(N,N'-diethylamino)-coumarin-3-carboxylic acid

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Apr;69(4):1136-9. doi: 10.1016/j.saa.2007.06.013. Epub 2007 Jun 22.

Authors

Hui Zhang¹, Tianzhi Yu, Yuling Zhao, Duowang Fan, Lili Chen, Yongqing Qiu, Long Qian, Kai Zhang, Changhui Yang

Affiliation

¹ Key Laboratory of Opto-Electronic Technology and Intelligent Control, Lanzhou Jiaotong University, Ministry of Education, Lanzhou 730070, China.

PMID: 17656149
DOI: 10.1016/j.saa.2007.06.013

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Coumarins / chemistry*
Crystallography, X-Ray
Luminescence*
Models, Chemical
Models, Molecular
Solutions
Spectrometry, Fluorescence
Spectrophotometry, Ultraviolet

Substances

Coumarins
Solutions
7-diethylaminocoumarin-3-carboxylic acid