Kamlet–Taft and Catalán solvatochromism of some π-expanded phenanthrimidazole derivatives – DFT analysis

•Absorption and emission spectral studies have been carried out.•Intramolecular charge transfer takes place.•ESIPT process explained.•Highly efficient NLO chromophore.

Some π-expanded phenanthrimidazole derivatives have been synthesised and characterised by different spectral techniques. Kamlet–Taft and Catalán solvatochromism of synthesised phenanthrimidazole derivatives have been analysed. Non-linear optical (NLO) and natural bond orbital (NBO) analysis have been made by ab initio method to show intramolecular interactions. The energies of the HOMO and LUMO levels, the molecular electrostatic potential (MEP) energy surface, NBO studies have exploited the existence of intramolecular charge transfer (ICT) within the molecule.

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