<abstract xmlns="http://www.w3.org/1999/xhtml"><p>A systematic study of (7,8-dimethylated) alloxazine, isoalloxazine, and their derivatives with substituted N(1) and N(10) positions was conducted using the density functional theory. The main aim of this work was the direct investigation of substituent effect on the molecular structure. Furthermore, HOMED aromaticity indices were calculated to describe the scope of the geometry changes. Frontier molecular orbitals of reference alloxazine, isoalloxazine and lumichrome derivatives were discussed by means of changes in their shape and energy levels. Photophysical properties were analyzed by determination of optical transition energies using the TD-DFT method. Obtained results were compared with previously published experimental data.</p></abstract>

A systematic study of (7,8-dimethylated) alloxazine, isoalloxazine, and their derivatives with substituted N(1) and N(10) positions was conducted using the density functional theory. The main aim of this work was the direct investigation of substituent effect on the molecular structure. Furthermore, HOMED aromaticity indices were calculated to describe the scope of the geometry changes. Frontier molecular orbitals of reference alloxazine, isoalloxazine and lumichrome derivatives were discussed by means of changes in their shape and energy levels. Photophysical properties were analyzed by determination of optical transition energies using the TD-DFT method. Obtained results were compared with previously published experimental data.

Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives

Acta Chimica Slovaca

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

A systematic study of (7,8-dimethylated) alloxazine, isoalloxazine, and their derivatives with substituted N(1) and N(10) positions was conducted using the...

Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives

Publié en ligne: 29 janv. 2021

Pages: 1 - 9

DOI: https://doi.org/10.2478/acs-2020-0017

Mots clés
Aromaticity index, vertical excited transitions, excited states, fluorescence, lumichrome, alloxazine

© 2020 Denisa Cagardová et al., published by Sciendo

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

Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives

Publié en ligne: 29 janv. 2021

Pages: 1 - 9

DOI: https://doi.org/10.2478/acs-2020-0017

Mots clésAromaticity index, vertical excited transitions, excited states, fluorescence, lumichrome, alloxazine

© 2020 Denisa Cagardová et al., published by Sciendo

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

Mots clés
Aromaticity index, vertical excited transitions, excited states, fluorescence, lumichrome, alloxazine