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Intramolecular hole-transfer in protonated anthracene.

Benjamin A Laws1, Olha Krechkivska1, Klaas Nauta1

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Triple-resonance dissociation spectroscopy reveals new details in protonated and deuteronated anthracene excitation spectra. This study identifies a symmetry-breaking charge-transfer process in protonated anthracene, crucial for understanding its electronic behavior.

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Area of Science:

  • Physical Chemistry
  • Molecular Spectroscopy
  • Quantum Chemistry

Background:

  • Protonated and deuteronated anthracene are key molecules for studying charge transfer dynamics.
  • Previous spectroscopic studies lacked the resolution to fully characterize their excitation spectra.

Purpose of the Study:

  • To obtain high-resolution excitation spectra of protonated and deuteronated anthracene.
  • To elucidate the intramolecular charge-transfer dynamics upon excitation.

Main Methods:

  • Triple-resonance dissociation spectroscopy was employed to generate and probe cold cations.
  • Two-colour two-photon threshold ionization of 9-dihydroanthracenyl radicals was used for cation generation.
  • Anharmonic and Herzberg-Teller coupling calculations aided spectral assignment.

Main Results:

  • Rich, previously unresolved structure was observed in the excitation spectra.
  • A symmetry-breaking intramolecular charge-transfer process was identified in protonated anthracene.
  • Evidence for charge transfer was seen through Herzberg-Teller progressions in the spectra.

Conclusions:

  • The study provides unprecedented detail on the electronic structure and dynamics of protonated/deuteronated anthracene.
  • Intramolecular charge transfer along a Marcus-Hush coordinate is a key feature of excited-state protonated anthracene.
  • Herzberg-Teller coupling plays a significant role in observing these charge-transfer signatures.