Spectroscopy and photophysics of iso- and alloxazines: experimental and theoretical study.

Authors:
Ewa Sikorska
Ewa Sikorska
Poznań University of Economics
Poland
David R Worrall
David R Worrall
Loughborough University
United Kingdom
Jacek Koput
Jacek Koput
Adam Mickiewicz University
Poznań | Poland
Marek Sikorski
Marek Sikorski
A. Mickiewicz University
Poland

J Fluoresc 2004 Jan;14(1):57-64

Faculty of Commodity Science, Poznań University of Economics, Poznań, Poland.

We present a systematic study of the effect of methyl substitution on iso- and alloxazines in acetonitrile solutions. Substitution patterns have profound effects on both spectral and photophysical properties, with fluorescence quantum yields varying by more than an order of magnitude. TD-DFT calculation were used for the first time to correlate electronic structure changes with the substitution patterns, with good agreement between calculated and theoretical band positions and oscillator strengths. Both n-pi* and pi-pi* states in these compounds are predicted, with the oscillator strengths indicating that only the pi-pi* states should be observable in the absorption spectra. Substitution patterns are shown to be responsible for energy order inversion between these states.

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January 2004
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