Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

Theoretical study of lumichrome, 1-methyl-lumichrome and lumiflavin binding ability with thymine

Denisa Cagardová *, Martin Michalík, Vladimír Lukeš

Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia

E-mail: *

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