ArticleJournal of molecular modeling2025
Theoretical analysis of atomic electronegativity effects on excited state behaviors for HBT-PhCz derivatives.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Solvent polarity and chalcogen electronegativity synergistically regulate excited-state proton transfer in BBYPD derivatives.Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology · 2026Article
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Authors and funding
6 authors.
Funding
Abstract
contextThe excited-state intramolecular proton transfer (ESIPT) reaction of 9-phenyl-9H-carbazole substituted 2-hydroxyphenyl benzothiazole (HBT-PhCz) derivatives is studied based on TDDFT/B3LYP/TZVP theoretical level. To provide direct information on the effect of atomic electronegativity on the ESIPT reactions, the geometric parameters, infrared (IR) vibrational spectra, core-valence bifurcation (CVB) index coupling with predicting the hydrogen bonding energy (E
methodsAll molecular structures have been optimized using DFT and TDDFT methods with D3-B3LYP and TZVP levels by Gaussian 16 software. Vertical excitation simulations are based on TDDFT method with analyzing charge redistribution behaviors. Using the Multiwfn 3.8 software, the core-valence bifurcation (CVB) indexes are performed. Further, the potential energy surfaces have been constructed, based on which the transition state (TS) configurations are searched at the same theoretical level.
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