Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54575 Моделирование в биофизике Modelling in biophycis Моделирование в биофизике Theoretical analysis of photo-induced electronic transitions of acridine yellow Теоретический анализ фотоиндуцированных электронных переходов акридинового желтого Костюкова Л О Kostyukova L O Леонтьева С В Leontyeva S V Воронин Д П Voronin D P Рыбакова К А Rybakova K A Бучельников А С Buchelnikov A S Костюков В В Kostyukov V V viktor_kostukov@mail.ru Черноморское высшее военно-морское училище им. П.С. Нахимова ru Nakhimov Black Sea Higher Naval School ru Черноморское высшее военно-морское училище им. П.С. Нахимова ru Nakhimov Black Sea Higher Naval School ru Севастопольский государственный университет ru Sevastopol State University ru Севастопольский государственный университет ru Sevastopol State University ru Севастопольский государственный университет ru Sevastopol State University ru Севастопольский государственный университет ru Sevastopol State University ru 25 12 2020 25 12 2020 5 4 614 618 20 12 2020 20 12 2020 https://rusjbpc.ru/en/nauka/article/54575/view

При помощи нестационарной теории функционала плотности изучены электронные состояния молекулы флуоресцентного красителя акридинового желтого в катионной (протонированной) и нейтральной формах в водном растворе. Исследованы переходы между этими состояниями, соответствующие поглощению молекул красителя в видимой области спектра. Вычислены и проанализированы с точки зрения теории сольватохромизма дипольные моменты основного и возбужденных состояний.

The electronic states of the acridine yellow fluorescent dye molecule in cationic (protonated) and neutral forms in an aqueous solution were studied by the time-dependence density functional theory. Transitions between these states corresponding to absorption of dye molecules in the visible region of the spectrum are investigated. The dipole moments of the ground and excited states are calculated and analyzed from the point of view of the theory of solvatochromism.

 акридиновый желтый нестационарная теория функционала плотности модель поляризуемой сплошной среды электронные переходы молекулярные орбитали сольватохромизм acridine yellow time-dependence density functional theory polarizable continuum model electronic transitions molecular orbitals solvatochromism

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