Севастопольский государственный университет
Севастополь, Севастополь, Россия
Уровень теории MN12SX/6-31++G(d,p)/SMD точно воспроизводит как положение основного максимума, так и коротковолнового плеча поглощения OX750 в водном растворе. На основе настоящих и предыдущих исследований автора выбран оптимальный функционал для расчета вибронных спектров поглощения различных оксазиновых красителей в водном растворе. Плечо спектра поглощения обусловлено вибронным переходом. Колебания, участвующие в вибронных переходах, соответствующие крупномасштабным молекулярным движениям, являются низкочастотными и очень слабыми по сравнению с остальными. Однако возбуждение существенно влияет на колебания, в том числе наиболее интенсивные. Фотоиндуцированное перераспределение заряда носит локальный характер и перенос заряда по молекуле красителя в целом отсутствует. Алифатические атомы водорода не позволяют молекулам воды получить доступ к атому азота N24. Учет взаимодействий «растворенное вещество-растворитель» по водородным связям трех молекул воды привел к красному смещению всего спектра на ≈15 нм. Обнаружено усиление водородных связей с молекулами воды при возбуждении OX750, что и объясняет такой батохромный эффект. Интенсивность низкочастотных колебаний (в том числе участвующих в вибронных переходах) возрастает при присоединении связанных молекул воды, особенно в возбужденном состоянии. Колебания связи N-H иминогруппы усиливаются (особенно в возбужденном состоянии) за счет связывания молекул воды. При возбуждении красителя обнаружена заметная поляризация одной связанной молекулы воды. Вибронная модель была также применена для расчета спектра излучения OX750 в водной среде.
TD-DFT/DFT, вибронные переходы, водный раствор, оксазин 750, спектр поглощения, спектр испускания
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