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[Display omitted] • The enhanced hydrogen bonding provides the impetus to promote the ESIPT reaction. • Photo-induced increased electronic densities around O 14 atom plays vital roles in attracting hydroxyl proton. • Atomic electronegativity could be more favorable for the ESIPT behavior of 4M3HF system. In view of the potential applications via regulating excited state behaviors, in this work, excited state dynamics of 4-methoxy-3-hydroxyflavone (4M3HF) with different atomic electronegativities (i.e., 4M3HF-O, 4M3HF-S and 4M3HF-Se) are explored theoretically. Dominating chemical parameters, infrared (IR) spectra, and bond critical point (BCP) analyses reveal hydrogen bond could be enhanced in S 1 state. Via light-induced excitation, by comparing the energy gaps of frontier molecular orbitals (MOs) and charge recombination, we find low atomic electronegativity promotes ESIPT reaction. Insights into potential energy curves (PECs) and transition state (TS) forms, we present low atomic electronegativity facilitates ESIPT behavior for 4M3HF system. [ABSTRACT FROM AUTHOR]