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

Denisa Cagardová; Martin Michalík; Vladimír Lukeš

doi:10.2478/acs-2021-0002

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

Acta Chimica Slovaca

Volume 14 (2021): Issue 1 (January 2021)

By: Denisa Cagardová, Martin Michalík and Vladimír Lukeš

Open Access

|Jan 2021

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.

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Articles in this issue

DOI: https://doi.org/10.2478/acs-2021-0002 | Journal eISSN: 1339-3065 | Journal ISSN: 1337-978X

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Language: English

Page range: 7 - 13

Published on: Jan 29, 2021

Published by: Slovak University of Technology in Bratislava

In partnership with: Paradigm Publishing Services

Publication frequency: 1 issue per year

Keywords:

Chemosensor,

flavins,

fluorescence,

hydrogen bond,

vertical excited states

Related subjects:

Chemistry,

Chemistry, other

© 2021 Denisa Cagardová, Martin Michalík, Vladimír Lukeš, published by Slovak University of Technology in Bratislava
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 14 (2021): Issue 1 (January 2021)