Physico-chemical studies of fused phenanthrimidazole derivative as sensitive NLO material

Heterocyclic phenanthrimidazole derivative, 2-(4-fluorophenyl)-1-p-tolyl-1H-imidazo[4,5-f] [1] and [10] phenanthroline (FPTIP) has been synthesized and characterised by NMR, mass and CHN analysis. The FPTIP was evaluated concerning their solvatochromic properties and molecular optical nonlinearities. Their electric dipole moment (μ), polarizability (α) and hyperpolarizability (β) have been calculated theoretically and the results indicate that the extension of the π-framework of the ligands has an effect on the NLO properties. The energies of the HOMO and LUMO levels and the molecular electrostatic potential (MEP) energy surface studies have exploited the existence of intramolecular charge transfer (ICT) within the molecule.

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► Catalan–Taft Parameter shows acidity of the solvent, Cβ or CSB has a negative value.
► The steric interaction must be reduced in order to obtain larger β0 values.
► NBO analysis shows the intramolecular, hybridization and delocalization within the molecule.
► Probable charge transfer (CD) taking place inside the chromophore.
► The charge distribution was calculated by the NBO and Mulliken methods.