Spectroscopic behavior of alloxazine derivates: Theory vs Experiment

abstrakt

angličtina

Novel photoactive materials have a great number of applications, such as photoelectronics, photocatalysis, or even photoantimicrobial therapy. Furthermore, the molecules of interest in our research, derivates of benzo[g]pteridine (alloxazine) are biologically compatible and may therefore be used in the growing area of biosensing and bioelectronics. Light absorption and emission spectra play an important role in these applications, since the electronic transition energies determine whether the photoactive molecule is capable of driving a photocatalytic process or the wavelength of light-emitting diodes. In alloxazine derivatives, the electronic spectra are noticeably red-shifted when the molecule undergoes tautomerization. Combined with the possibility to tune absorption energies by adding substituents, it is possible to cover a broad range of the solar spectrum.

Coputational Chemistry; Theoretical Spectroscopy, Experimental Spectroscopy

D. Cagardová, M. Michalík, J. Richtár, M. Weiter, J. Krajčovič, V. Lukeš

14. 8. 2021

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