Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54546 Моделирование в биофизике Modelling in biophycis Моделирование в биофизике Photo-induced charge transfer in the nile red molecule Фотоиндуцированный перенос заряда в молекуле нильского красного 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 09 2020 25 09 2020 5 3 424 428 20 09 2020 20 09 2020 https://rusjbpc.ru/en/nauka/article/54546/view

При помощи нестационарной теории функционала плотности изучены электронные состояния молекулы флуоресцентного красителя нильского красного в водном растворе. Исследованы переходы между этими состояниями, соответствующие поглощению молекул красителя в видимой области спектра. Проведенные вычисления показали отсутствие скручивания аминодиэтильной группы при возбуждении молекулы вследствие поглощения фотона. Фотоиндуцированный перенос заряда оказался незначительным. Вычислены и проанализированы с точки зрения теории сольватохромизма дипольные моменты основного и возбужденных состояний.

The electronic states of a Nile red fluorescent dye molecule in an aqueous solution are studied using 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 performed calculations showed the absence of twisting of the aminodiethyl group upon excitation of the molecule due to absorption of a photon. The photoinduced charge transfer was found to be insignificant. The dipole moments of the ground and excited states are calculated and analyzed from the point of view of the theory of solvatochromism.

 нильский красный нестационарная теория функционала плотности модель поляризуемой сплошной среды электронные переходы молекулярные орбитали сольватохромизм Nile red time-dependence density functional theory polarizable continuum model electronic transitions molecular orbitals solvatochromism

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