Crystal growth and second harmonic generation efficiency of a chalcone derivative

Single crystals of (2E,6E)-2-(4-fluorobenzylidine)-6-(4-methoxybenzylidine)cyclohexanone (FBMBC) have been grown by a slow evaporation solution growth technique from ethanol at room temperature. The single crystal X-ray diffraction study reveals that the FBMBC belongs to triclinic system and the cell parameters are a=9.790(6) Å, b=12.08(7) Å, c=14.09(9) Å and V=1577 Å3. The structure and the crystallinity of the material were further confirmed by powder X-ray diffraction analysis. The various functional groups present in the molecule are confirmed by Fourier transform infrared spectral analysis. The scanning electron microscopy study reveals the surface morphology of the as-grown crystal. Thermogravimetric/differential thermal analysis studies reveal the purity of the material and the crystals are transparent in the visible region having a low optical cut-off at ∼475 nm. The second harmonic generation efficiency of FBMBC is estimated by the Kurtz and Perry technique. Theoretical calculations were performed using the Hartree–Fock method with 6-31 G(d,p) as the basis set to derive the optimized geometry and the first-order molecular hyperpolarizability (β) values.