Author
Liying Song
Bio: Liying Song is an academic researcher from Shandong University. The author has contributed to research in topics: Hydrogen bond & Excited state. The author has an hindex of 2, co-authored 5 publications receiving 5 citations.
Papers
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TL;DR: In this paper, the potential energy curve of the excited state intramolecular proton transfer (ESIPT) process has been investigated in heptane, chloroform and DMF solvents.
12 citations
TL;DR: In this paper, the excited-state intramolecular proton transfer (ESIPT) mechanisms and relative solvent effects for three novel 3-hydroxylflavone derivatives (i.e., HOF, SHOF, and NSHOF) in acetonitrile, dichloromethane, and toluene solvents were explored.
11 citations
TL;DR: In this paper, the excited-state intramolecular proton transfer (ESIPT) mechanism and photophysical properties of a series of 2-(1H-1,3-benzodiazol-2-yl)-3-hydroxy-4H-benzo[h]chromen-4-one (HBC4H) derivatives are explored theoretically.
Abstract: The excited-state intramolecular proton transfer (ESIPT) mechanism and photophysical properties of a series of 2-(1H-1,3-benzodiazol-2-yl)-3-hydroxy-4H-benzo[h]chromen-4-one (HBC4H) derivatives are explored theoretically. From these, a new explanation of ESIPT mechanism of 3-hydroxy-4H-benzochromone derivatives has been proposed. Firstly, three isomers are optimized in toluene solvent. through the analysis of the hydrogen bond parameters and infrared vibration spectrum, it is found that the hydrogen bonds of HBC4H should be strengthened in the S1 state. In order to explain the mechanism of ESIPT, the Boltzmann distribution and torsion forces of the three isomers are deliberated, and the searched transition state (TS) structures are depicted. It is discovered that the potential barriers are all lower than 5.00 kcal/mol in the S1 state, and HBC4H-Ia and HBC4H-Ic may coexist in the S0 state, and more significantly, among the three isomers, HBC4H-Ia may be the most favorable form of ESIPT.
5 citations
TL;DR: In this article, the effect of π-expansion of proton acceptor on ESIPT behavior is also observed, especially, the potential application of the πexpansion in color regulation of crystal luminescence is promising.
4 citations
TL;DR: In this paper, the authors explored the influence of solvable double hydrogen bonds on the success of the excited-state intramolecular proton transfer (ESIPT) system.
Abstract: Excited-state intramolecular proton transfer (ESIPT) has been well investigated in recent years, whereas we investigated the system containing double hydrogen bonds. We explore the influence of sol...
3 citations
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TL;DR: In this paper , the electron-donating of substituents and conjugation effects on the photophysical properties and ESIPT process of the Schiff base derivatives are investigated by theoretical methods.
9 citations
TL;DR: In this article , the effect of O/Se atomic substitution on L-HKS has been studied in detail based on density functional theory (DFT) and time-dependent DFT (TD-DFT), which can be found that the intramolecular H-bonds at normal form and tautomer form are enhanced and weakened in the S1 state.
8 citations
TL;DR: In this paper , solvent dependent excited state behavior and ESIPT process of 2-benzooxazol-2-yl-4,6-di-tert-butyl-phenol (BDTBP) has been explored theoretically.
5 citations
TL;DR: In this article , the excited-state intramolecular proton transfer (ESIPT) mechanism and photophysical properties of a series of 2-(1H-1,3-benzodiazol-2-yl)-3-hydroxy-4H-benzo[h]chromen-4-one (HBC4H) derivatives are explored theoretically.
Abstract: • Boltzmann distribution conform HBC4H-Ia and HBC4H-Ic may coexist in the S 0 state. • PECs explain the mechanism of ESIPT. • The formation of hydrogen bond provides driving force for ESIPT process. The excited-state intramolecular proton transfer (ESIPT) mechanism and photophysical properties of a series of 2-(1H-1,3-benzodiazol-2-yl)-3-hydroxy-4H-benzo[h]chromen-4-one (HBC4H) derivatives are explored theoretically. From these, a new explanation of ESIPT mechanism of 3-hydroxy-4H-benzochromone derivatives has been proposed. Firstly, three isomers are optimized in toluene solvent. Through the analysis of the hydrogen bond parameters and infrared vibration spectrum, it is found that the hydrogen bonds of HBC4H should be strengthened in the S 1 state. In order to explain the mechanism of ESIPT, the Boltzmann distribution and torsion forces of the three isomers are deliberated, and the searched transition state (TS) structures are depicted. It is discovered that the potential barriers are all lower than 5.00 kcal/mol in the S 1 state, and HBC4H-Ia and HBC4H-Ic may coexist in the S 0 state, and more significantly, among the three isomers, HBC4H-Ia may be the most favorable form of ESIPT.
5 citations
TL;DR: In this paper, the excited-state intramolecular proton transfer (ESIPT) mechanism and photophysical properties of a series of 2-(1H-1,3-benzodiazol-2-yl)-3-hydroxy-4H-benzo[h]chromen-4-one (HBC4H) derivatives are explored theoretically.
Abstract: The excited-state intramolecular proton transfer (ESIPT) mechanism and photophysical properties of a series of 2-(1H-1,3-benzodiazol-2-yl)-3-hydroxy-4H-benzo[h]chromen-4-one (HBC4H) derivatives are explored theoretically. From these, a new explanation of ESIPT mechanism of 3-hydroxy-4H-benzochromone derivatives has been proposed. Firstly, three isomers are optimized in toluene solvent. through the analysis of the hydrogen bond parameters and infrared vibration spectrum, it is found that the hydrogen bonds of HBC4H should be strengthened in the S1 state. In order to explain the mechanism of ESIPT, the Boltzmann distribution and torsion forces of the three isomers are deliberated, and the searched transition state (TS) structures are depicted. It is discovered that the potential barriers are all lower than 5.00 kcal/mol in the S1 state, and HBC4H-Ia and HBC4H-Ic may coexist in the S0 state, and more significantly, among the three isomers, HBC4H-Ia may be the most favorable form of ESIPT.
5 citations