Theoretical Study of the Vibronic Structure of the Absorption and Fluorescence Spectra of Thiazine Dyes

Theoretical modeling of changes in the vibronic absorption and fluorescence spectra in the molecules of two dyes of the thiazine series – methylene blue and methylene green – during the transition from an acidic to an alkaline medium has been carried out by the time dependent density functional theo...

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Bibliographic Details
Published in:Russian physics journal 2022-04, Vol.64 (12), p.2315-2318
Main Authors: Kurtsevich, A. E., Tсhaikovskaya, O. N., Chaidonova, V. S.
Format: Article
Language:English
Subjects:
Absorption
Analysis
Condensed Matter Physics
Density functional theory
Density functionals
Dyes
Fluorescence
Functional groups
Hadrons
Heavy Ions
Lasers
Mathematical and Computational Physics
Methylene blue
Nitrogen dioxide
Nuclear Physics
Optical Devices
Optics
Photonics
Physics
Physics and Astronomy
Spectra
Theoretical
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Summary:Theoretical modeling of changes in the vibronic absorption and fluorescence spectra in the molecules of two dyes of the thiazine series – methylene blue and methylene green – during the transition from an acidic to an alkaline medium has been carried out by the time dependent density functional theory (TDDFT) method. It is shown that the introduction of the NO2 group leads to more resolved vibronic spectra in the case of low pH values and to the opposite effect at high pH values. This effect can be explained by the intramolecular interaction of functional groups that make up the corresponding molecules.
ISSN:1064-8887
1573-9228
DOI:10.1007/s11182-022-02591-8