Detail publikace

Spectroscopic behavior of alloxazine-based dyes with extended aromaticity: Theory vs Experiment

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

Originální název

Spectroscopic behavior of alloxazine-based dyes with extended aromaticity: Theory vs Experiment

Typ

článek v časopise ve Scopus, Jsc

Jazyk

angličtina

Originální abstrakt

The chemical and electronic structure of parent (iso)alloxazine and their eight aromatic derivatives as possible candidates for dyes usage were systematically investigated by the Density Functional Theory. The effect of condensation by various (mostly benzene-like) aromatic moieties to the initial benzo[g]pteridine moiety on the energies of frontier molecular orbitals and spectroscopic properties - absorption, and emission characterization, was discussed. The spectroscopic behavior experimentally measured in alkaline dimethylsulfoxide for parent alloxazine, and its four available derivatives were compared with the theoretical predictions. In this context, the optical properties of iso-tautomers and deprotonated species were also theoretically quantified. Impact of chain modification relating to several linear and two-dimensional structure variations on electron structure and optical properties was analyzed. The correlations between theoretical estimation and experiment were proposed and could be helpful for future synthesis of novel molecules in optoelectronics or biosensing technology.

Klíčová slova

Alloxazine;Aromaticity index;Dyes;Flavins;Fluorescence;Vertical excited states

Autoři

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

Vydáno

1. 7. 2021

Nakladatel

Elsevier B.V.

Místo

Amsterdam

ISSN

0925-3467

Periodikum

OPTICAL MATERIALS

Ročník

117

Číslo

1

Stát

Nizozemsko

Strany od

1

Strany do

8

Strany počet

8

URL

https://www.sciencedirect.com/science/article/pii/S0925346721004067

BibTex

@article{BUT172144,
  author="CAGARDOVÁ, D and TRUKSA, J. and MICHALÍK, M and RICHTÁR, J. and WEITER, M. and KRAJČOVIČ, J. and LUKEŠ, V.",
  title="Spectroscopic behavior of alloxazine-based dyes with extended aromaticity: Theory vs Experiment",
  journal="OPTICAL MATERIALS",
  year="2021",
  volume="117",
  number="1",
  pages="1--8",
  doi="10.1016/j.optmat.2021.111205",
  issn="0925-3467",
  url="https://www.sciencedirect.com/science/article/pii/S0925346721004067"
}