期刊
JOURNAL OF LUMINESCENCE
卷 200, 期 -, 页码 14-18出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jlumin.2018.03.095
关键词
Excited-state double proton transfer; Hydroxyflavone fluorophore; DFT/TDDFT; Hydrogen bonding; Tautomerism; Fluorescence emission and quenching
类别
资金
- National Natural Science Foundation of China [21273234]
- National Basic Research Program of China [2013CB834604]
- Open Fund of the State Key Laboratory of Molecular Reaction Dynamics in DICP, CAS [SKLMRD-K201817]
The excited-state proton transfer (ESPT) mechanism of 3,7-dihydroxy-2-phenyl-6-acetyl-4H-chromen-4-one (DPACO) fluorophore was studied by the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) with CAM-B3LYP functional and 6-31 + G(d, p) basis set. The computation levels are reliable as evidenced by the accordance between theory and experiment. In the ground state of DPACO, two intramolecular hydrogen bonds were formed. After photo-excitation, the electron density redistributions provide the driving force for hydrogen-bonding strengthening and ESPT. The constructed potential energy surfaces (PESs) along proton transfer (PT) coordinates indicate that two PT channels exist in the excited state. Among various PT tautomers, T4* is theoretically assigned as the main fluorescence emitter, while the low fluorescence quantum yield possibly correlate with the accelerated internal conversion pathway in the PT tautomer T6*.
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