Synthesis, spectral, thermal, optical and theoretical studies of (2E,6E)-2-benzylidene-6-(4-methoxybenzylidene)cyclohexanone

•Synthesis and characterization of novel chalcone derivative is reported.•Product formation was confirmed by FT-IR and NMR spectral studies.•First-order molecular hyperpolarizability is estimated.

Single crystals of (2E,6E)-2-benzylidine-6-(4-methoxybenzylidine)cyclohexanone are grown by slow evaporation of ethanolic solution at room temperature. The characteristic functional groups present in the molecule are confirmed by Fourier transform infrared and Fourier transform Raman analyses. The scanning electron microscopy study reveals the surface morphology of the material. Thermogravimetric/differential thermal analysis study reveals the purity of the material and the crystal is transparent in the visible region having a lower optical cut-off at ∼487 nm. The second harmonic generation efficiency of as-grown material is estimated by Kurtz and Perry technique. Optimized geometry has been derived using Hartree–Fock calculations performed at the level 6-31G (d,p) and the first-order molecular hyperpolarizability (β) is estimated. The specimen is further characterized by nuclear magnetic resonance spectroscopy.

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