Detail publikačního výsledku

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

CAGARDOVÁ, D.;TRUKSA, J.; MICHALÍK, M.; RICHTÁR, J.; KRAJČOVIČ, J.; WEITER, M.; LUKEŠ, V.

Originální název

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

Anglický název

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

Druh

Článek WoS

Originální abstrakt

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.

Anglický abstrakt

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.

Klíčová slova

Aromaticity index; vertical excited transitions; excited states; fluorescence; lumichrome; alloxazine

Klíčová slova v angličtině

Aromaticity index; vertical excited transitions; excited states; fluorescence; lumichrome; alloxazine

Autoři

CAGARDOVÁ, D.;TRUKSA, J.; MICHALÍK, M.; RICHTÁR, J.; KRAJČOVIČ, J.; WEITER, M.; LUKEŠ, V.

Rok RIV

2022

Vydáno

01.10.2020

Nakladatel

SCIENDO

Místo

WARSAW

ISSN

1339-3065

Periodikum

Acta Chimica Slovaca

Svazek

13

Číslo

2

Stát

Slovenská republika

Strany od

1

Strany do

9

Strany počet

9

URL

https://www.sciendo.com/article/10.2478/acs-2020-0017

BibTex

@article{BUT176963,
  author="CAGARDOVÁ, D. and TRUKSA, J. and MICHALÍK, M. and RICHTÁR, J. and KRAJČOVIČ, J. and WEITER, M. and LUKEŠ, V.",
  title="Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives",
  journal="Acta Chimica Slovaca",
  year="2020",
  volume="13",
  number="2",
  pages="1--9",
  doi="10.2478/acs-2020-0017",
  issn="1337-978X",
  url="https://www.sciendo.com/article/10.2478/acs-2020-0017"
}