Detail publikace

Spectroscopic behavior differences between lumazine and alloxazine in the DMSO-water mixture

KRAJČOVIČ, J. TRUKSA, J. KRATOCHVÍL, M. IVANOVÁ, L. WEITER, M., LUKEŠ, V., RICHTÁR, J

Originální název

Spectroscopic behavior differences between lumazine and alloxazine in the DMSO-water mixture

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

The absorption and emission spectra were investigated for lumazine, alloxazine and their cyanated or fluorinated derivatives, respectively. The spectroscopic properties were modulated by varying water concentration in dimethyl sulfoxide (DMSO). Some intriguing experimental results were found for the samples containing 65 % of water and 35 % of DMSO. This finding is consistent with previously published molecular dynamics (MD) simulations confirming the concept of the ‘local bulk’ model. In this case, a notable decrease in absorption and emission intensities was registered, even larger than the water quenching observed in other cases. The changes in midrange DMSO concentrations could be explained by the formation of local solvents structures as predicted by MD, specifically the formation of DMSO⋅2H2O dimers. Experimentally, the cyano-substituted lumazine has shown a remarkable sensitivity to DMSO concentration. The spectroscopic measurements were interpreted using the density functional theory where the implicit DMSO solvent model was combined with explicit water molecules. Together with its enhanced water solubility, the cyanated lumazine derivate could be used for nondestructive DMSO detection in vitro for applications such as drug uptake monitoring, since DMSO is often used in pharmaceutical practice.

Klíčová slova

Lumazine Flavins Vertical Excited States Fluorescence Bio-inspired Material Tautomerisation

Autoři

KRAJČOVIČ, J.; TRUKSA, J.; KRATOCHVÍL, M.; IVANOVÁ, L.; WEITER, M., LUKEŠ, V., RICHTÁR, J

Vydáno

20. 6. 2023

ISSN

1386-1425

Periodikum

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Ročník

302

Číslo

1

Stát

Spojené království Velké Británie a Severního Irska

Strany od

2

Strany do

11

Strany počet

9

URL

https://www.sciencedirect.com/science/article/pii/S1386142523006832?via%3Dihub

BibTex

@article{BUT184955,
  author="Jozef {Krajčovič} and Jan {Truksa} and Matouš {Kratochvíl} and Lucia {Ivanová} and Martin {Weiter} and Jan {Richtár}",
  title="Spectroscopic behavior differences between lumazine and alloxazine in the
DMSO-water mixture",
  journal="SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY",
  year="2023",
  volume="302",
  number="1",
  pages="2--11",
  doi="10.1016/j.saa.2023.122998",
  issn="1386-1425",
  url="https://www.sciencedirect.com/science/article/pii/S1386142523006832?via%3Dihub"
}