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1 Polish Journal of Chemistry

1 2004

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Spectroscopy and Photophysics of 6,8-Dimethylalloxazine. Experimental and Theoretical Study

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

Polish Journal of Chemistry

2004

Vol.78 /nr 11-12

2163-2173

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.