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Spectroscopy and photophysics of dimethyl-substituted alloxazines
Authors:Marek Sikorski  Dorota Pruka&#x;a  Ma&#x;gorzata Insi&#x;ska-Rak  Igor Khmelinskii  David R Worrall  Sian L Williams  Jordi Hernando  Jose L Bourdelande  Jacek Koput  Ewa Sikorska
Institution:Marek Sikorski, Dorota Pruka?a, Ma?gorzata Insińska-Rak, Igor Khmelinskii, David R. Worrall, Sian L. Williams, Jordi Hernando, Jose L. Bourdelande, Jacek Koput,Ewa Sikorska
Abstract:We have calculated the electronic structure and absorption spectra from the ground state and the first triplet excited state for five dimethylalloxazines, using the TD-DFT approach. The results of the calculations were correlated to experimental spectral and photophysical data, including the transient spectra reported here containing triplet–triplet absorption data, using the proximity effect theory to explain the variations of the ISC rates with the substitution pattern and solvent. Additionally, singlet oxygen yields were measured for these compounds, demonstrating their high efficiency as singlet oxygen photosensitizers.
Keywords:Alloxazine  Lumichrome  Photochemistry  Singlet oxygen  DFT  Transient spectra  Fluorescence
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