Spectroscopy and photophysics of mono methyl-substituted alloxazines

Ewa Sikorska, Igor V. Khmelinskii, Jose L. Bourdelande, Aneta Bednarek, Siân L. Williams, Manisha Patel, David R. Worrall, Jacek Koput, Marek Sikorski

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20 Citations (Scopus)


Singlet-singlet and triplet-triplet absorption spectra of a series of methyl-alloxazines were calculated using the time-dependent density-functional theory approach and compared to experimental results. The B3LYP functional provides good correlation between experimental and theoretical results, given that solvent effects are disregarded in the present calculations. Substituent and solvent dependences of the lowest, closely spaced, n,π* and π,π* excited state energies are discussed, their order being of consequence in determining the non-radiative decay rates and thus emission quantum yields and lifetimes. The high quantum yields of singlet oxygen formation indicate that the triplet state is formed by efficient intersystem crossing from the first singlet excited state. © 2004 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)95-103
JournalChemical Physics
Issue number1
Publication statusPublished - 31 May 2004


  • Alloxazine
  • Photophysics
  • Singlet oxygen
  • Time-dependent density-functional theory


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