Theoretical study of the vibronic structure of the absorption and fluorescence spectra of thiazine dyes
Theoretical modeling by the TDDFT method 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. 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
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Keywords
methylene blue, methylene green, thiazine dyes, quantum chemistryAuthors
| Name | Organization | |
| Kurtsevich A.E. | National Research Tomsk State University | koall1996@yandex.ru |
| Tchaikovskaya O.N. | National Research Tomsk State University; Institute of Electrophysics UrB RAS | tchon@phys.tsu.ru |
| Chaidonova V.S. | National Research Tomsk State University; Hygienic and Epidemiological Center in Republic of Khakassia | krayvlada0523@mail.ru |
References
Glukhova O.E., Savostyanov G.V., Slepchenkov M.M. // Procedia Mater. Sci. - 2014. - V. 6. - P. 256-264.
Jahed V., Zarrabi A., Bordbar A.K., Hafezi M.S. // Food Chem. - 2014. - V. 165. - P. 241-246.
Sakthivel S., Alagesan T., Al-Saadi A.A., et al. // Spectrochim. Acta, Part A. - 2014. - V. 127. - P. 157-167.
Aggarwal K., Khurana J.M. // J. Mol. Struct. - 2015. - V. 1079. - P. 21-34.
Рудаков О.Б., Хорохордина Е.А., Рудакова Л.В., Грошев Е.Н. // Вестник Воронежского государственного университета. Сер.: Химия. Биология. Фармация. - 2015. - № 3. - С. 41-46.
Ghaedi M., Karimi H., Yousefi F. // Human & Experimental Toxicology. - 2014. - V. 33. - No. 9. - P. 956-967.
Hyakuna R., Tsutsumi M. // Proc. Am. Math. Soc. - 2012. - P. 3905-3920.
Xu H., Yao N., Xu H., et al. // Int. J. Mol. Sci. - 2013. - V. 14. - No. 7. - P. 14185-14203.
Imamura Y., Otsuka T., Nakai H. // J. Comput. Chem. - 2007. - V. 28. - No. 12. - P. 2067-2074.
Neese F. // WIREs Comput. Mol. Sci. - 2012. - V. 2. - No. 1. - P. 73-78.
Neese F. // WIREs Comput. Mol. Sci. - 2018. - V. 8. - No. 1. - P. e1327.
Petrenko T., Neese F. // J. Chem. Phys. - 2007. - V. 127. - No. 16. - P. 164319.
Чайковская О.Н., Краюхина В.С., Помогаев В.А., Чайдонов А.И. // Изв. вузов. Физика. - 2018. - Т. 61. - № 10. - С. 9-14.
