Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 55004 10.29039/rusjbpc.2022.0505 Моделирование в биофизике Modelling in biophycis Моделирование в биофизике PHOTOEXCITATION OF NILE BLUE DYE IN AQUEOUS SOLUTION: TD-DFT STUDY Photoexcitation of Nile blue dye in aqueous solution: TD-DFT study Костюков В. В. Kostjukov V. V. Viktor_Kostukov@mail.ru

доктор физико-математических наук;

doctor of physical and mathematical sciences;

 Леонтьева С. В. Leontieva S. V. tezidi@gmail.com Савченко Е. В. Savchenko E. V. Рыбакова К. А. Rybakova K. A. Воронин Д. П. Voronin D. P. Севастопольский государственный университет Севастополь Россия Sevastopol State University Sevastopol Russian Federation Черноморское высшее военно-морское ордена Красной Звезды училище имени П.С. Нахимова Севастополь Россия Black Sea Higher Naval Orders of the Red Star School named after P.S. Nakhimov Sevastopol Russian Federation Севастопольский государственный университет Севастополь Россия Sevastopol State University Sevastopol Russian Federation Севастопольский государственный университет Севастополь Россия Sevastopol State University Sevastopol Russian Federation Севастопольский государственный университет Севастополь Россия Sevastopol State University Sevastopol Russian Federation Севастопольский государственный университет Севастополь Россия Sevastopol State University Sevastopol Russian Federation 25 06 2022 25 06 2022 7 2 209 221 20 06 2022 20 06 2022 https://rusjbpc.ru/en/nauka/article/55004/view

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.

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.

 TD-DFT vibronic transitions aqueous solution Nile blue absorption spectrum TD-DFT vibronic transitions aqueous solution Nile blue absorption spectrum

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