C=O group versus C=C(CN)2 moiety from the viewpoint of electronic absorption and fluorescence spectroscopy
Abstract
The effect of changing carbonyl group to methylidenepropanedinitrile moiety onto electronic absorption and fluorescence spectra was analyzed theoretically within DFT / TD-DFT scheme. Chalcone (1,3-diphenylpropeneone) was chosen as a model molecular system of this investigation. Methylidenepropanedinitrile moiety was characterized as more suitable for obtaining bright fluorescent products, however, its electron accepting ability was lower compared to carbonyl group, contrary to widespread insights.
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