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- W4310010397 endingPage "122141" @default.
- W4310010397 startingPage "122141" @default.
- W4310010397 abstract "To expound specific excited state processes of the novel excitation wavelength dependent emission BH-BA fluorophore for better subsequent applications, this wok mainly focus on exploring photo-induced hydrogen bonding geometrical changes, excited state intramolecular proton transfer (ESIPT) mechanism and related regulated behavior via solvent polarity. The differences of structural parameters, infrared (IR) vibrational spectra, core-valence bifurcation (CVB) index as well as electronic densities ρ(r) between S0 and S1 states related to dual hydrogen bonds (O1-H2···N3 and O4-H5···N6) reveal S1-state hydrogen bonding strength facilitate ESIPT behaviors for BH-BA system. Of particular note, O4-H5···N6 plays a more dominant role. Photo-induced intramolecular charge transfer (ICT) and variations of Hirshfled and NPA charges over atoms related to hydrogen bonding moieties promote the ESIPT tendency for BH-BA. Combined potential energy surfaces (PESs), transition state (TS) and intrinsic reaction coordinate (IRC) paths, we illustrate the excited state intramolecular single proton transfer (ESISPT) mechanism of BH-BA should occur along with O4-H5···N6 hydrogen bonding wire, which could be adjusted by surrounding solvent polarity." @default.
- W4310010397 created "2022-11-30" @default.
- W4310010397 creator A5037277956 @default.
- W4310010397 creator A5058410696 @default.
- W4310010397 creator A5077135617 @default.
- W4310010397 date "2023-03-01" @default.
- W4310010397 modified "2023-10-10" @default.
- W4310010397 title "Unraveling photo-induced proton transfer mechanism and proposing solvent regulation manner for the two intramolecular proton-transfer-site BH-BA fluorophore" @default.
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- W4310010397 doi "https://doi.org/10.1016/j.saa.2022.122141" @default.
- W4310010397 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36446171" @default.
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