PHOTOEXCITATION OF NILE BLUE DYE IN AQUEOUS SOLUTION: TD-DFT STUDY-Reference-Cited by-同舟云学术

PHOTOEXCITATION OF NILE BLUE DYE IN AQUEOUS SOLUTION: TD-DFT STUDY

Published:2022-11-15 Issue:2 Volume:7 Page:209-221
ISSN:2499-9962
Container-title:Russian Journal of Biological Physics and Chemisrty
language:en
Short-container-title:

Author:

Kostjukov V.¹,Leontieva S.²,Savchenko E.¹,Rybakova K.¹,Voronin D.¹

Affiliation:

1. Sevastopol State University

2. Black Sea Higher Naval Orders of the Red Star School named after P.S. Nakhimov

Abstract

The vibronic absorption spectra of Nile blue (NB) oxazine dye in an aqueous solution using 13 hybrid functionals, the 6-31++G(d,p) basis set, and the IEFPCM solvent model were calculated. It turned out that the O3LYP functional provided the best agreement with the experiment. Various parameters of the NB cation in the ground and excited states (IR spectra, atomic charges, dipole moments, and transition moment) were obtained. Maps of the distribution of electron density and electrostatic potential have been built. The influence of four strong hydrogen bonds of the dye with water molecules on the absorption spectrum was analyzed. It has been shown that two from these bonds were strengthened upon NB excitation and two ones were weakened. It was found that explicit assignment of water molecules strongly bound to the dye leads to a redshift of the spectrum as a whole and worsened its shape.

Publisher

RIOR Publishing Center

Reference132 articles.

1. Jose M.J., Burgess K. Benzophenoxazine-based ﬂuorescent dyes for labeling biomolecules. Tetrahedron, 2006, vol. 62, pp. 11021-11037., Jose M.J., Burgess K. Benzophenoxazine-based ﬂuorescent dyes for labeling biomolecules. Tetrahedron, 2006, vol. 62, pp. 11021-11037.

2. Martinez V., Henary M. Nile Red and Nile Blue: Applications and Syntheses of Structural Analogues. Chem. Eur. J., 2016, vol. 22, pp. 1-20., Martinez V., Henary M. Nile Red and Nile Blue: Applications and Syntheses of Structural Analogues. Chem. Eur. J., 2016, vol. 22, pp. 1-20.

3. Mohlau R., Uhlmann K. Zur kenntinss der chinazin- und oxazinfarbstoffe. Ann. Chem., 1896, vol. 289, pp. 90-130., Mohlau R., Uhlmann K. Zur kenntinss der chinazin- und oxazinfarbstoffe. Ann. Chem., 1896, vol. 289, pp. 90-130.

4. Reichardt C. Solvatochromic Dyes as Solvent Polarity Indicators. Chem. Rev., 1994, vol. 94, pp. 2319-2358., Reichardt C. Solvatochromic Dyes as Solvent Polarity Indicators. Chem. Rev., 1994, vol. 94, pp. 2319-2358.

5. Krihak M., Murtagh M., Shahriari M. A Spectroscopic Study of the Effects of Various Solvents and Sol-Gel Hosts on the Chemical and Photochemical Properties of Thionin and Nile Blue A. J. Sol-Gel Sci. Technol., 1997, vol. 10, pp. 153-163., Krihak M., Murtagh M., Shahriari M. A Spectroscopic Study of the Effects of Various Solvents and Sol-Gel Hosts on the Chemical and Photochemical Properties of Thionin and Nile Blue A. J. Sol-Gel Sci. Technol., 1997, vol. 10, pp. 153-163.