Simulation of electronic spectra of eosin and erythrosin ionic forms | Izvestiya vuzov. Fizika. 2020. № 8. DOI: 10.17223/00213411/63/8/115

Simulation of electronic spectra of eosin and erythrosin ionic forms

Stepwise dissociation of fluorescein dyes, widely used for biomarking, leads to a variety of their ionic and tautomeric forms in a wide pH range. In contrast to the well-studied absorption spectra, the emission spectra are not fully understood due to their strong overlap, as well as proton transfer in electronically excited states. The least studied are the fluorescent properties of dyes (eosin, erythrosin) containing heavy atoms (Br, I), in which only the characteristics of the dianion form are reliably determined. We found out the geometry of a number of ionic forms of eosin and erythrosin in the ground and excited states and calculated electronic spectra within the framework of the theory of the density functional, using the B3LYP functional, taking into account nonequilibrium solvation. Based on the revealed linear regression of the calculated and experimental data for previously resolved electronic spectra, the positions of the emission spectra of the monoanionic, neutral quinoid, and cationic forms of dyes were determined for the first time. The revealed spectral regularities (Stokes shifts) are discussed in terms of changes in the geometry of molecules and ions in the ground and excited states.

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Keywords

эозин, эритрозин, ионные формы, нестационарная теория функционала плотности TD-DFT, B3LYP, модель поляризованного континуума, электронные спектры, поглощение, флуоресценция, eosin, erythrosin, ionic forms, TD-DFT, B3LYP, PCM, electronic spectra, absorption, fluorescence

Authors

Name	Organization	E-mail
Rogova A.V.	Siberian Federal University	arogova1927@gmail.com
Tomilin F.N.	Siberian Federal University; Kirensky Institute of Physics Federal Research Center KSC SB RAS	felixnt@gmail.com
Gerasimova M.A.	Siberian Federal University	marina_2506@mail.ru
Slyusareva E.A.	Siberian Federal University	ESlyusareva@sfu-kras.ru

Всего: 4

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