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Dual fluorescence in strap ESIPT systems: a theoretical study.

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This study explores the Excited State Intramolecular Proton Transfer (ESIPT) mechanism in alkylamine-strapped chromophores. Introducing electron-donating or withdrawing groups significantly impacts redshifted emission, offering tunable optical properties.

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Area of Science:

  • Photochemistry
  • Computational Chemistry
  • Organic Electronics

Background:

  • Alkylamine-strapped chromophores with dithienylpyrrole cores exhibit large Stokes shifts.
  • Excited State Intramolecular Proton Transfer (ESIPT) leads to zwitterionic structures in these molecules.

Purpose of the Study:

  • Investigate the ESIPT mechanism in alkylamine-strapped chromophores.
  • Analyze the influence of substituents and solvent polarity on ESIPT.
  • Determine absorption/emission wavelengths and state energies.

Main Methods:

  • Time-Dependent Density Functional Theory (TD-DFT) calculations.
  • Modeling solvent effects using linear response (LR), corrected linear response (cLR), and combined (LR + cLR) polarization models.
  • Computational protocol validated against known experimental data.

Main Results:

  • The computational protocol accurately predicts ESIPT behavior for known compounds.
  • Calculations reveal the impact of electron-donating and electron-withdrawing groups on emission.
  • Absorption and emission wavelengths were determined for novel chromophore derivatives.

Conclusions:

  • TD-DFT with polarization models effectively simulates ESIPT in these chromophores.
  • Tuning substituents is a viable strategy for achieving redshifted emission.
  • This research provides insights for designing novel chromophores with specific optical properties.