ArticleJournal of molecular modeling2024
Computational explorations about the solvent-polarity-associated excited state proton transfer behaviors for the novel F-BSD compound.
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- ESIPT-active 8-hydroxyquinoline chemosensor for highly selective detection of diethyl chlorophosphate and molecular logic gate applications.RSC advances · 2026Article
- Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives.Journal of molecular modeling · 2025Article
- Theoretical uncovering of the chalcogen element regulated ESDPT behaviors for 2,5-bis(2-benzoxazolyl)-hydroquinone derivatives.RSC advances · 2024Article
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Authors and funding
3 authors.
Funding
Abstract
contextInspired by the excellent potential application prospects from the precisely controlled attributes displayed by fluorine-substituted-bis(salicylidene)-1,5-diaminonaphthalene (F-BSD) and its derivatives in the domains of photochemistry and photophysics, our present undertaking predominantly focuses on exploring the complexities of photo-induced excited state reactions for F-BSD fluorophores dissolved in solvents with diverse levels of polarity. Our simulations reveal that the excited state intramolecular double proton transfer (ESIDPT) reaction for F-BSD chemosensor can be significantly regulated by solvent polarity-dependent hydrogen bonding interactions and charge recombination induced by photoexcitation, which result from variations in geometries and vertical excitation charge reorganizations. By constructing potential energy surfaces (PESs), we also demonstrate that the stepwise ESIDPT reaction of F-BSD occurs with alternative dual intramolecular hydrogen bonds (O1-H2···N3 or O4-H5···N6). Interestingly, we affirm polar solvents should be conducive to the first-step of ESIDPT process, while nonpolar solvents are in favor of the second step. We sincerely hope solvent polarity-dependent ESIDPT behavior will pave the way for future design of novel luminescent materials.
methodsThe molecular geometries were optimized by DFT//TDDFT D3-B3LYP/TZVP theoretical level with IEFPCM solvent model in S
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