Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54820 10.29039/rusjbpc.2022.0484 Моделирование в биофизике Modelling in biophycis Моделирование в биофизике COUMARIN 337 IN AQUEOUS SOLUTION: INTERPLAY BETWEEN EXCITATION AND HYDRATION Coumarin 337 in aqueous solution: interplay between excitation and hydration 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 Савенко Е. С. Savenko E. S. 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 Севастопольский государственный университет Севастополь Россия Sevastopol State University Sevastopol Russian Federation 25 03 2022 25 03 2022 7 1 61 69 20 03 2022 20 03 2022 https://rusjbpc.ru/en/nauka/article/54820/view

Excitation of the C337, highly fluorescent dye in an aqueous solution was studied by the TD-DFT. Through the B3PW91/6-311++G(d, p)/IEFPCM theory level, we obtained the C337 vibronic absorption spectrum which exactly reproduces the experimental maximum. Significant differences are shown between the results of calculating the transition energies using the models of vertical and vibronic transitions. Upon excitation, the main shift of the electron density occurs from C10 to C4 neighboring atom. Thus, large-scale ICT not occur. The effect of excitation on the vibrational spectra of C337 was analyzed. A single C337 molecule and its five different hydration complexes with strongly bound water molecules have been analyzed. Various hydrate complexes of the dye have been studied, and the effect of hydration on its excitation vibrational properties has been elucidated. It was taken into account that a water molecule can attach to the nitrogen atom N1 ("A" type) and the C=O carbonyl ("B" type), and cyano C≡N ("C" type) groups of the dye.

Excitation of the C337, highly fluorescent dye in an aqueous solution was studied by the TD-DFT. Through the B3PW91/6-311++G(d, p)/IEFPCM theory level, we obtained the C337 vibronic absorption spectrum which exactly reproduces the experimental maximum. Significant differences are shown between the results of calculating the transition energies using the models of vertical and vibronic transitions. Upon excitation, the main shift of the electron density occurs from C10 to C4 neighboring atom. Thus, large-scale ICT not occur. The effect of excitation on the vibrational spectra of C337 was analyzed. A single C337 molecule and its five different hydration complexes with strongly bound water molecules have been analyzed. Various hydrate complexes of the dye have been studied, and the effect of hydration on its excitation vibrational properties has been elucidated. It was taken into account that a water molecule can attach to the nitrogen atom N1 ("A" type) and the C=O carbonyl ("B" type), and cyano C≡N ("C" type) groups of the dye.

 TD-DFT/DFT coumarin 337 (523) excitation hydration vibronic spectrum aqueous solution TD-DFT/DFT coumarin 337 (523) excitation hydration vibronic spectrum aqueous solution

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