Spectroscopy and photophysics of 6,8-dimethylalloxazine. Experimental and theoretical study

E. Sikorska, I. V. Khmelinskii, A. Bednarek, S. L. Williams, D. R. Worrall, J. R. Herance, J. L. Bourdelande, G. Nowacka, J. Koput, M. Sikorski

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8 Citations (Scopus)


Photophysics of 6,8-dimethylalloxazine was studied experimentally in function of solvent properties and theoretically by using time-dependent density functional theory (TD-DFT) calculations. The absorption spectrum of 6,8-dimethylalloxazine in the near-UV region shows one broad maximum at approximately 350 nm (ca. 28600 cm-1), which is a superposition of the two lowest-energy bands, and a fluorescence emission band varying from about 462 nm (21600 cm-1) in dioxane and acetonitrile to 475 nm (21000 cm-1) in methanol solution. In aprotic solvents neither band shows a significant dependence on the solvent polarity. The fluorescence lifetime increases in protic relative to aprotic solvents, and increases with increasing solvent polarity, due to reduction of the non-radiative rate constant. TD-DFT calculations provide details of the electronic structure of the molecule in its excited states and allow the interpretation of the observed photophysics in terms of the proximity effect.
Original languageEnglish
Pages (from-to)2163-2173
JournalPolish Journal of Chemistry
Issue number11-12
Publication statusPublished - 1 Nov 2004


  • 6,8-dimethylalloxazine
  • Photophysics
  • Singlet oxygen
  • Time-Dependent Density Functional Theory


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