Unveiling the atomic‐electronegativity‐dependent ESIPT behavior for 4′‐dimethylamino‐flavonol chemosensor

Abstract

AbstractObjectiveA theoretical atomic‐electronegativity‐controlled photo‐induced hydrogen bonding interactions and intramolecular proton transfer mechanism is presented for 4’‐dimethylamino‐flavonol derivatives.MethodsDensity functional theory and time‐dependent density functional theory are applied to explore all the electronic properties coupling with B3LYP functional as well as TZVP basis set.ResultsPhoto‐induced hydrogen bonding enhancing promotes the ESIPT behavior for 4’‐dimethylamino‐flavonol derivatives, which could be affected by atomic electronegativity.ConclusionHydrogen bonding strengthening coupling with intramolecular charge transfer reveal the ESIPT tendency, which could be regulated by substituted atomic electronegativities for 4DF derivatives.