Small luminescent molecules have been widely used as molecular probes for detecting ions of interest such as toxic metal ions and anions. Amongst various fluorescent molecules, employing benzofuran groups as skeletons for several fluorophores analogs show strong emissions in the visible region. Direct functionalization of benzofurans with various substituents can facilitate adjustment of their photophysical properties. To predict and assess such photophysical properties, density functional theory (DFT) and time dependent DFT (TD-DFT) calculations were performed on bipyridine attached benzofuran derivatives. Since these compounds are expected to be highly sensitive to solvent environment, various solvent systems were tested to gain insight into their solvatochromic behavior.<br/>

Computational studies on fluorescence and excited states of benzofuran derivatives

254th National Meeting (2017)

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