1. bookVolume 14 (2021): Issue 1 (January 2021)
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10 Dec 2012
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2 times per year
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access type Open Access

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

Published Online: 29 Jan 2021
Page range: 7 - 13
Journal Details
License
Format
Journal
First Published
10 Dec 2012
Publication timeframe
2 times per year
Languages
English
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

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