首页|Theoretical study of the atomic electronegativity effects on the ESIPT of 4-methoxy-3-hydroxyflavone derivatives
Theoretical study of the atomic electronegativity effects on the ESIPT of 4-methoxy-3-hydroxyflavone derivatives
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NSTL
Elsevier
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.
Excited state Intramolecular proton transferAtomic electronegativityIntramolecular hydrogen bondFrontier molecular orbitalsPotential energy curvesPROTON-TRANSFER MECHANISMSENSING MECHANISMHYDROGEN-BONDSOLVATIONCONTINUUMSINGLETDDFTWATER
NSTL
Elsevier
