In this work, we mainly focus on exploring the effects of atomic electronegativity on excited state intramolecular proton transfer (ESIPT) behavior for novel FQ-OH derivatives theoretically. Combining analyses of geometrical changes, infrared (IR) spectral variations, and bonding energies via band critical point (BCP) parameters, we clarify the excited state hydrogen bonding strength is enhancing with decrease of atomic electronegativity. In addition, photo-induced charge reorganization and different energy gap of momentous frontier molecular orbitals (MOs) further reflect intramolecular charge transfer (ICT) promotes ESIPT reaction. Low atomic electronegativity reveals excited state high kinetic dynamics and chemical activities. Via constructing potential energy curves (PECs) and searching transition state (TS), we clarify atomic electronegativity dependent ESIPT behavior for FQ-OH. Particularly, the modification of atomic electronegativity also plays critical roles in regulating UV-Vis spectra. This work not only uncovering detailed ESIPT mechanism for FQ-OH, but also presents a novel regulated mechanism via atomic electronegativity.
Keywords: Atomic electronegativity; Excited state intramolecular proton transfer; Frontier molecular orbital; Intramolecular charge transfer.
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