Reconsideration of the ESIPT off mechanism for fluorescent probe MNC in aqueous solution

Yu Wan,Qi Li,Lixia Zhu,Yongfeng Wan,Lu Yan,Meilin Guo,Hang Yin,Ying Shi

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2023）

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摘要

•The potential energy surfaces reflect the slight difference of MNC in water and 1,4-dioxane.•The ESIPT reactions for MNC in water and 1,4-dioxane are identified.•The molecular stacking in the aggregated state leads to the fluorescence quenching of MNC in water.

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关键词

ESIPT, Density functional theory, Energy surfaces, Hydrogen bond

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