期刊
JOURNAL OF LUMINESCENCE
卷 182, 期 -, 页码 15-21出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jlumin.2016.10.002
关键词
Three-centered hydrogen bond; RDG; Density functional theory; Fluorescence spectra; Steric repulsion
类别
资金
- High Performance Computing Center of Henan Normal University
- National Natural Science Foundation of China [11274096]
- Innovation Scientists and Technicians Troop Construction Projects of Henan Province [124200510013]
- Innovative Research Team in Science and Technology in University of Henan Province [13IRTSTHN016]
The behavior of three-centered hydrogen bond (THB) in excited state is unveiled firstly. The notion proposed in experiment that the THB configuration can be stable in solution has been verified. And one more stable configuration has been found which has two intramolecular hydrogen bonds compared with THB configuration. The analysis of optimization geometrical configurations shows that the THB weakens upon photoexcitation and is apparent weaker than the two-centered hydrogen bond. The reduced electron density gradient (RDG) maps indicate that the weakening of THB compared with two-centered hydrogen bond is due to the steric repulsion of hydrogen bond donors and acceptors. In addition, fluoresce spectra indicate that the 3-position substituent of coumarin has a large blue-shift on maximum fluorescence wavelength compared with the 7-aminocoumarin C500. (C) 2016 Elsevier B.V. All rights reserved.
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