Electronic structure and spectral properties of selected trimethyl-alloxazines: Combined experimental and DFT study

Magdalena Bruszyńska, Ewa Sikorska, Anna Komasa, Igor Khmelinskii, Luis F.V. Ferreira, Jordi Hernando, Jerzy Karolczak, Maciej Kubicki, Jose L. Bourdelande, Marek Sikorski

Research output: Contribution to journalArticleResearchpeer-review

6 Citations (Scopus)

Abstract

Electronic structure and S0-Si, T1-Ti, and S0-Ti transition energies and oscillator strengths were calculated using the TD-DFT method for a series of trimethyl substituted alloxazines. The general energy diagram of the excited states predicted by the calculations is generally the same in these and in other alloxazines, with the two lowest close-lying n, π* and π, π* singlet excited states, determining the photophysical properties, being isoenergetic in most cases. The theoretical predictions are compared to the experimentally determined spectral and photophysical properties. © 2009 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)83-93
JournalChemical Physics
Volume361
Issue number1-2
DOIs
Publication statusPublished - 30 Jun 2009

Keywords

  • Alloxazines
  • Crystal structure
  • DFT study
  • Photophysics
  • Spectroscopy
  • Transient absorption spectra

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