Spectroscopy and Photophysics of Iso- and Alloxazines: Experimental and Theoretical Study |
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Authors: | Ewa Sikorska Igor V Khmelinskii David R Worrall Jacek Koput Marek Sikorski |
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Institution: | Faculty of Commodity Science, Poznań University of Economics, Poznań, Poland. ewa.sikorska@ae.poznan.pl |
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Abstract: | 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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Keywords: | TD-DFT calculations alloxazines iso-aloxazines prediction absorption spectra T-T absorption spectra |
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