AIE Based Coumarin Chromophores. Theoretical Study

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).
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.