THEORETICAL STUDIES ON EXCITED STATE PROTON TRANSFER TAUTOMERISM REACTION AND SPECTROSCOPIC PROPERTIES OF 8-HYDROXYQUINOLINE MONOMERS AND DIMERS
Z.-Y. Zhou1, G.-G. Shan2, Y.-L. Zhu3, X.-J. Yu4, Y.-H. Dong5, J.-Y. Zhao6
1 Shandong University of Technology Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, zyzhou@sdut.edu.cn
2 Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials
3 Yanbian University
4 Shandong University of Technology
5 Shandong University of Technology
6Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials
Ключевые слова: 8-hydroxyquinoline, proton transfer, excited state, spectroscopy
Страницы: 636-642
Аннотация
By means of ab initio HF methods, the ground state structures of 8-hydroxyquinoline (8-HQ) monomers and dimers were optimized using the 6-311+g* and 6-31G basis sets, respectively. The lowest singlet excited states of 8-HQ monomers and dimers have been studied by the single-excitation configuration interaction (CIS) approach at the same level. In the studies of the potential energy surface, it was found that all the stable configurations corresponded to enol form. The UV-vis and fluorescence spectra of 8-HQ monomers and dimers under a solvent effect condition were also calculated using the TD-B3LYP/6-31+G* method based on the HF- and CIS-optimized geometries. The computed absorption and fluorescence spectral characteristics for monomers and dimers were in good agreement with previously reported experimental values. The results also show that 8-HQ has very poor fluorescence in solvents.
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