Theoretical study of lumichrome, 1-methyl-lumichrome and lumiflavin binding ability with thymine-Reference-Cited by-同舟云学术

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

Published:2021-01-01 Issue:1 Volume:14 Page:7-13
ISSN:1339-3065
Container-title:Acta Chimica Slovaca
language:en
Short-container-title:

Author:

Cagardová Denisa¹,Michalík Martin¹,Lukeš Vladimír¹

Affiliation:

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

Abstract

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.

Publisher

Walter de Gruyter GmbH

Link

https://www.sciendo.com/pdf/10.2478/acs-2021-0002

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