AIE Based Coumarin Chromophores. Theoretical Study
Дата
2017-09-02
Автори
Короткова, Ірина Валентинівна
Сахно, Тамара Вікторівна
Гранчак, В. М.
Сахно, Ю. Е.
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Анотація
Опис
At present, a significant interest of researchers is directed to one of the photophysical phenomena associated with the aggregation of chromophores - aggregate-induced emission (AIE). In this respect, we carried out theoretical calculations of the absorption spectra of the model series: coumarin, 3,4-benzocoumarin, 4,9-dioxapirene-5,10-dione (DPD). The quantum-chemical calculations of the energy parameters of the model compounds were performed employing the program package GAUSSIAN 03W within density functional theory (TD-DFT) B3LYP method and basis set 6-31G(d).
Ключові слова
Spectroscopy of Molecules and Crystals: the Book of Abstracts of XXIII Galyna Puchkovska International School-Seminar, Kyiv, Ukraine, September 20–25, 2017. – K. : Talkom, 2017. – 256 p.