Theoretical study of lumichrome, 1-methyl-lumichrome and lumiflavin binding ability with thymine
Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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Abstract: Gas-phase geometry and electronic structure of lumichrome, 1-methyl-lumichrome and lumiflavin in the electronic ground state and their excited states were investigated using the Density Functional Theory. Their binding ability with thymine was estimated for model van der Waals dimers with two intermolecular hydrogen bonds. The influence of hydrogen bonds on their photophysical properties was analyzed. Obtained theoretical data were compared with available experimental absorption and fluorescence spectra.
Keywords: Chemosensor; flavins; fluorescence; hydrogen bond; vertical excited states
Acta Chimica Slovaca, Vol. 14, No. 1, 2021, pp. 7—13, DOI: 10.2478/acs-2021-0002