期刊
DYES AND PIGMENTS
卷 92, 期 3, 页码 1361-1369出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.dyepig.2011.09.023
关键词
Coumarin; ESIPT; Fluorescence; Density functional theory; Photochemistry; Photophysics
资金
- National Natural Science Foundation of China (NSFC) [20972024, 21073028]
- Fundamental Research Funds for the Central Universities [DUT10ZD212, DUT11LK19]
- Royal Society (UK)
- NSFC (China) [21011130154]
- State Key Laboratory of Fine Chemicals [KF0802]
- Ministry of Education of China [SRFDP-200801410004, NCET-08-0077]
Coumarin derivatives containing 8-benzothiazole (C-2) and its difluoroboron bound derivative (C-3) were prepared. Both derivatives show dual emission at 322 nm and 513 nm and large Stokes shift (188 nm), compared to the unsubstituted coumarin (C-1), which shows emission a: 356 nm with small Stokes shift of 46 nm. C-2 and C-3 show fluorescence in solid state, in contrast the C-1 is non-fluorescent in the solid state. The excited state intramolecular proton transfer (ESIPT) process of C-2 was fully rationalized by DFT/TDDFT calculations with optimization of the ground state (S-0) and excited state (S-1) geometries. TDDFT calculations propose that the large Stokes shift of C-2 and C-3 are due to the re-distribution of the frontier molecular orbitals at excited states. Study of the potential energy curve of C-2 indicated that the dual emission of the C-2 is due to the simultaneous S-1 and S-3 emission, not the rotamer of the enol form. (C) 2011 Elsevier Ltd. All rights reserved.
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