Theoretical study of the direction of the excited-state intramolecular proton transfer of the HBS molecule

Zhou, Qiao; Wang, Hongxiang; Song, Peng

doi:10.1039/d3nj03039c

Cited by 3 publications

(1 citation statement)

References 36 publications

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“…In the 1950s, Weller first observed the double fluorescence phenomenon during an experimental study on the dynamic characteristics of methyl salicylate and attributed it to the ESIPT reaction [ 9 ]. Since then, the mechanism of the ESIPT reaction has attracted the attention of extensive researchers, most of whom have studied it experimentally and theoretically [ 10 , 11 , 12 , 13 ].…”

Section: Introductionmentioning

confidence: 99%

Screening the Optimal Probe by Expounding the ESIPT Mechanism and Photophysical Properties in Bis-HBX with Multimodal Substitutions

Yang,

Mu,

Gao

et al. 2024

Molecules

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DFT and TD-DFT were used in this article to investigate the effects of different substitutions at multiple sites on the photophysical mechanism of bis-HBX in the gas phase. Four different substitution modes were selected, denoted as A1 (X=Me, Y=S), A2 (X=OMe, Y=S), B1 (X=Me, Y=NH), and C1 (X=Me, Y=O). The geometric parameters proved that the IHBs enhanced after photoexcitation, which was conducive to promote the ESIPT process. Combining the analysis of the PECs, it was revealed that the bis-HBX molecule underwent the ESIPT process, and the ease of the ESIPT process was in the order of A1 > A2> B1 > C1. In particular, the TICT process in A1 and B1 promoted the occurrence of the ESIPT process. In addition, the IC process was identified, particularly in C1. Meanwhile, the calculation of fluorescence lifetime and fluorescence rate further confirmed that A1 was the most effective fluorescent probe molecule. This theoretical research provides an innovative theoretical reference for regulating ESIPT reactions and optimizing fluorescent probe molecules.

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Section: Introductionmentioning

confidence: 99%

Screening the Optimal Probe by Expounding the ESIPT Mechanism and Photophysical Properties in Bis-HBX with Multimodal Substitutions

Yang,

Mu,

Gao

et al. 2024

Molecules

View full text Add to dashboard Cite

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Crystal structure and density functional theory investigations on carbon dioxide capture reactivity of primary amine and secondary amine, the case of diethylenetriamine

Yang,

Zaw,

Zhu

et al. 2024

Monatsh Chem

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Theoretical uncovering of the chalcogen element regulated ESDPT behaviors for 2,5-bis(2-benzoxazolyl)-hydroquinone derivatives

Chen,

Zhao

2024

RSC Adv.

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Theoretical study of the direction of the excited-state intramolecular proton transfer of the HBS molecule

Abstract: Excited-state intramolecular proton transfer (PT), an important process in photosynthesis, has been widely available for fluorescence sensors and fluorescent probes. Previously, PT dynamics in the desired direction have been controlled...

Cited by 3 publications

References 36 publications

Screening the Optimal Probe by Expounding the ESIPT Mechanism and Photophysical Properties in Bis-HBX with Multimodal Substitutions

Screening the Optimal Probe by Expounding the ESIPT Mechanism and Photophysical Properties in Bis-HBX with Multimodal Substitutions

Crystal structure and density functional theory investigations on carbon dioxide capture reactivity of primary amine and secondary amine, the case of diethylenetriamine

Theoretical uncovering of the chalcogen element regulated ESDPT behaviors for 2,5-bis(2-benzoxazolyl)-hydroquinone derivatives

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