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Photophysical properties of N-methyl and N-acetyl substituted alloxazines: a theoretical investigation

Guo, Huimin ; Ma, Xiaolin ; Lei, Zhiwen ; Qiu, Yang ; Zhao, Jianzhang ; Dick, Bernhard


The electronic structure and photophysical properties of a series of N-methyl and N-acetyl substituted alloxazines (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT) based calculations. We showed that non-radiative decays from the lowest singlet and triplet excited states of these AZs are dominant over their radiative ...


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