Abstract
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 S1 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.
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