Solvent effects on optical and electronic properties of carbazole-benzothiazole based bipolar compound: TD-DFT/PCM approach

Abstract

Based on density functional theory (DFT), it is shown that solvent polartity induce a modification in optical and electronic properties of a carbazole-benzothiazole bipolar compound. The first moiety is used as electron donor when the second one is considered as electron acceptor. According to theoretical results, the solvent-induced changes in the absorption and emission behavior are related to a solvatochromism going from a less to a more polar solvent. These changes are related to an intramolecular charge transfer complex (ICT) formation due to the solvent-solute interaction which can modulate the optical and electronic compound’s properties.