Acriflavine in aqueous solution: excitation and hydration
- PMID: 35723744
- DOI: 10.1007/s00894-022-05182-z
Acriflavine in aqueous solution: excitation and hydration
Abstract
Using TD-DFT/DFT, the ground and excited states of the acriflavine dye were studied in an aqueous medium. The mutual influence of photoexcitation and strong hydrogen bonds with the solvent was studied by comparing the purely implicit and combined modeling of the aqueous environment of the dye. The excitation of acriflavine was calculated considering the vibronic coupling. The effect of photoexcitation on dye vibrations was analyzed. The spatial structure of the acriflavine H-dimer was obtained and its absorption was estimated.
Keywords: Acriflavine; Excitation; H-dimer; Hydration; TD-DFT; Vibronic transitions.
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
References
-
- P. Ehrlich (1913) Address in Pathology, on Chemiotherapy. British Med J 353–359
-
- Wainwright M (2001) Acridine - a neglected antibacterial chromophore. J Antimicrob Chemother 47:1–13 - PubMed
-
- Nehme R, Hallal R, El Dor M, Kobeissy F, Gouilleux F, Mazurier F, Zibara K (2020) Repurposing of Acriflavine to Target Chronic Myeloid Leukemia Treatment. Curr Med Chem 27:1–15
-
- Maeda M (1984) Laser Dyes. Academic Press, New York
-
- Rodchenkova VV, Reva MG, Akimov AI, Uzhinov BM (1984) Use of electron-excitation energy transfer in dye laser active media. Sov J Quantum Electronics 14:48–51
MeSH terms
Substances
LinkOut - more resources
Full Text Sources
