Electronic structure and spectral properties of aurones as visible range fluorescent probes: a DFT/TDDFT study

The absorption and emission spectra of aurone and its derivatives 1-4 have been investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The performance of ten xc-functionals including BLYP, B3LYP, PBE0, BHHLYP, BMK, M06, M06-2X, M06-HF, LC-BLYP and CA...

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Bibliographic Details
Published in:RSC advances 2016-01, Vol.6 (9), p.72-71
Main Authors: Xue, Yunsheng, Dou, Yunyan, An, Lin, Zheng, Youguang, Zhang, Ling, Liu, Yi
Format: Article
Language:English
Subjects:
Absorption
Density functional theory
Derivatives
Mathematical analysis
Molecular orbitals
Reproduction
Spectra
Time dependence
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Summary:The absorption and emission spectra of aurone and its derivatives 1-4 have been investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The performance of ten xc-functionals including BLYP, B3LYP, PBE0, BHHLYP, BMK, M06, M06-2X, M06-HF, LC-BLYP and CAM-B3LYP in combination with different basis sets has been analyzed. It turns out that within the selected TDDFT framework, B3LYP and PBE0 emerge as the most efficient functionals for the aurones studied. The experimentally determined spectral properties and substitution effects are well reproduced by calculations, which allowed a detailed assignment and interpretation of the spectra. The results reveal that the lowest energy transitions predominantly correspond to the π → π* transitions between the HOMO and LUMO with charge transfer (CT) character. A DFT and TDDFT study was performed to understand the electronic and optical properties of aurone and its amine-substituted derivatives as potential fluorescent probes.
ISSN:2046-2069
2046-2069
DOI:10.1039/c5ra25733f