<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>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.</p>
</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.

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

Slovak University of Technology in Bratislava

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Gas-phase geometry and electronic structure of lumichrome, 1-methyl-lumichrome and lumiflavin in the electronic ground state and their excited states were...

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

Published Online: Jan 29, 2021

Page range: 7 - 13

DOI: https://doi.org/10.2478/acs-2021-0002

Keywords
Chemosensor, flavins, fluorescence, hydrogen bond, vertical excited states

© 2021 Denisa Cagardová et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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

Published Online: Jan 29, 2021

Page range: 7 - 13

DOI: https://doi.org/10.2478/acs-2021-0002

KeywordsChemosensor, flavins, fluorescence, hydrogen bond, vertical excited states

© 2021 Denisa Cagardová et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Keywords
Chemosensor, flavins, fluorescence, hydrogen bond, vertical excited states