Unveiling the effects of atomic electronegativity on ESIPT behaviors for FQ-OH system: A theoretical study

Insights into Hydrogen Bonding Effect as Well as Excited State Intramolecular Proton Transfer Associated with Solvent Polarity and Atomic Electronegativity for 2‐Phenyl‐3‐Hydroxybenzo[g]quinolone

“…Inspired by previous literatures, [36–39] in this part, we mainly use the alternative atomic electronegativity of oxygen group to explore the photoexcitation of 2P3HBQ derivatives and their excited state reaction behaviors. Here, we should emphasize that the main reason to study the effect of the electronegativity of oxygen main element on the excited state of molecules is that the replacement of N−H by oxygen main element often brings more favorable effects on the original molecular main structure [61–63] .…”

“…Inspired by previous literatures, [36][37][38][39] in this part, we mainly use the alternative atomic electronegativity of oxygen group to explore the photoexcitation of 2P3HBQ derivatives and their excited state reaction behaviors. Here, we should emphasize…”

“…It is well known that the change of solvent environment will bring great influence on the properties of solute molecules in both S 0 and S 1 states, especially the different solvent polarity determines the dynamic behavior of molecules in the excited state in a large degree [33–35] . In addition, as another regulation method widely studied at present, the change of atomic electronegativity can also determine the difficulty of excited state reaction behavior to a certain extent [36–39] . Based on these two possible potential regulation modes, in this work, we mainly focus on uncovering and regulating the excited state behaviors for 2P3HBQ and its atomic‐electronegativity‐associated 2P3HBQ derivatives (i. e., 2P3HBQ‐O, 2P3HBQ‐S and 2P3HBQ‐Se).…”

“…[33][34][35] In addition, as another regulation method widely studied at present, the change of atomic electronegativity can also determine the difficulty of excited state reaction behavior to a certain extent. [36][37][38][39] Based on these two possible potential regulation modes, in this work, we mainly focus on uncovering and regulating the excited state behaviors for 2P3HBQ and its atomic-electronegativity-associated 2P3HBQ derivatives (i. e., 2P3HBQ-O, 2P3HBQ-S and 2P3HBQ-Se). By means of reasonable calculations, we propose the novel solvent polar-dependent and atomic electronegativity-regulated ESIPT behaviors of 2P3HBQ system.…”

Insights into atomic‐electronegativity‐controlled excited state intramolecular proton transfer behavior for the novel oxazolonapthoimidazo[1,2‐a]‐pyridine (ONIP) compound: A time‐dependent density functional theory study

“…Considering its excellent application prospect and unique photochemical properties, in this work, we design a novel ONIP sensor possessing ESIPT feature theoretically based on the molecular framework of ONIP1 structure. In addition, as far as we know, in addition to using conventional means to regulate ESIPT molecules (i.e., changing solvent polarity, protic activity, and pH value of solvent molecules), appropriate changes in atomic electronegativity can also effectively promote and regulate ESIPT behavior of target complex molecules, so as to produce stronger long‐wave emission behavior 16–18 . Inspired by related classical studies on electronegativity‐regulated excited state properties, in this work, we mainly devote to explore the influence of atomic electronegativity on ESIPT properties and relative photo‐physical photo‐induced behaviors for ONIP compound.…”