期刊
JOURNAL OF LUMINESCENCE
卷 248, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.jlumin.2022.118914
关键词
ESIPT; Potential energy surfaces; Dynamics simulations; Competition
类别
资金
- National Natural Science Foundation of China [21873068 21573229, 21422309]
- Frontier Science Project of the Knowledge Innovation Program of Chinese Academy of Sciences (CAS)
- Project for Excellent Member of CAS Youth Innovation Promotion Association
- Open Research Funds of State Key Laboratory of Bioelectronics (Southeast University)
- State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics (Wuhan Institute of Physics and Mathematics of Chinese Academy of Sciences)
- Double First-Rate and Peiyang Scholar Project of Tianjin University
In this study, the competition of Excited State Intramolecular Proton Transfer (ESIPT) between Kaempferol and Quercetin in methanol was investigated using theoretical calculations. It was found that ESIPT only occurred between specific hydrogen bonds, with a preference for six-membered ring hydrogen bonds.
In this work, the process of the Excited State Intramolecular Proton Transfer (ESIPT) competition of Kaempferol and Quercetin in methanol was studied by means of the Density Functional Theory (DFT) and the Time-Dependent Density Functional Theory (TDDFT) method. Two different ESIPT reaction pathways were analyzed by the variation trend of the 3D potential energy surfaces (PESs) with the change of the intramolecular hydroxyl bond length through the PESs of the two molecules of the ground state (S-0) and the first excited (S-1) state. The ESIPT process only occurred between O-2(5)-H-28 and O-22-H-28 and was completed within 33.1fs by molecular excited state dynamics simulation. It is demonstrated that when there are two kinds of hydrogen bonds in the molecule, the ESIPT prefers the six-membered ring hydrogen bonds to the five-membered ring hydrogen bonds.
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