Synthesis, growth, structure, and characterization of (2E,6E)-2-(4-bromobenzylidine)-6-(4-methoxybenzylidine)cyclohexanone

Abstract

Single crystals of (2E, 6E)-2-(4-bromobenzylidine)-6-(4-methoxybenzylidine)cyclohexanone are grown by slow evaporation solution growth technique from ethanol at room temperature. The single crystal-X-ray diffraction study reveals that as-grown crystal belongs to triclinic system and the cell parameters are, a = 9.3720(3) A, b = 11.0500(7) A, c = 18.1790(3) A, and V = 1,734.90(13) A3. The structure and the crystallinity of the material were further confirmed by nuclear magnetic resonance spectroscopy and powder X-ray diffraction analysis. Simulated XRD pattern closely resembles the powder XRD profile with lowered intensities. FT-IR and FT-Raman spectral analyses reveal the various modes of vibrations. The crystal is transparent in the visible region having a lower optical cut-off at ~503 nm with band gap energy of 2.55 eV, estimated by the application of Kubelka–Munk algorithm. Theoretical calculations were performed using the Hartree–Fock method at level with 6-31G(d,p) as the basis set for to derive the optimized geometry and first-order molecular hyperpolarizability (β) values. The as-grown specimens were further characterized by dielectric and mechanical studies.