Effects of substitution and conjugation on ESIPT behavior of Schiff base derivatives.

Unveiling the effects of atomic electronegativity on the ESIPT mechanism and luminescence property of new coumarin benzothiazole Fluorophore: A TD-DFT exploration.

Regulating the excited state behaviors of 2-benzooxazol-2-yl-4,6-di-tert-butyl-phenol fluorophore by solvent polarity: A theoretical simulation

• 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. 

A novel mechanism of intramolecular proton transfer in the excited state of 3-hydroxy-4H-benzochromone derivatives: A new explanation at the theoretical level

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.

Effects of azole rings with different chalcogen atoms on ESIPT behavior for benzochalcogenazolyl-substituted hydroxyfluorenes

Solvent polarity dependent ESIPT behavior for the novel flavonoid-based solvatofluorochromic chemosensors.

Theoretical regulation of ESIPT behavior by varying the π-expansion of proton acceptor for substituted hydroxyl fluorenes

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...

Excited-state intramolecular double proton transfer mechanism associated with solvent polarity for 9,9-dimethyl-3,6-dihydroxy-2,7-bis(4,5-dihydro-4,4-dimethyl-2-oxazolyl)fluorene compound

Haiyun Han

Papers

Effects of azole rings with different chalcogen atoms on ESIPT behavior for benzochalcogenazolyl-substituted hydroxyfluorenes

Solvent polarity dependent ESIPT behavior for the novel flavonoid-based solvatofluorochromic chemosensors.

A novel mechanism of intramolecular proton transfer in the excited state of 3-hydroxy-4H-benzochromone derivatives: A new explanation at the theoretical level

Theoretical regulation of ESIPT behavior by varying the π-expansion of proton acceptor for substituted hydroxyl fluorenes

Excited-state intramolecular double proton transfer mechanism associated with solvent polarity for 9,9-dimethyl-3,6-dihydroxy-2,7-bis(4,5-dihydro-4,4-dimethyl-2-oxazolyl)fluorene compound