SYNTHESIS, CRYSTAL GROWTH, OPTICAL, THERMAL AND THEORETICAL STUDIES OF 1-(4-BROMOPHENYL)-3-(4-CHLOROPHENYL)PROP-2-EN-1-ONE

Abstract: Transparent tiny crystals of 1-(4Chlorophenyl)-3-(4-bromophenyl)prop-2-en-1-one [CBP] were grown in ethanol by the slow evaporation solution growth technique at room temperature. The functional groups were confirmed by FT–IR and compared with theoretical studies. The crystallographic data indicate that the CBP crystallizes in the monoclinic system with centrosymmetric space group of P21/c. The powder X–ray diffraction study shows the good crystallinity of the material and there is a good agreement with the simulated XRD patterns. TGA/DTA study reveals the purity of the sample and no decomposition is observed up to the melting point. Electron delocalization is confirmed by molecular electrostatic potential contour maps. The intermolecular charge transfer is evidenced by Mulliken charge population analysis. Hirshfeld surfaces derived fingerprint plots are used to quantify the hydrogen bonding interactions present in the crystal lattice. Molecular level nonlinearity with a high first-order molecular hyperpolarizability is observed. By proper design it is possible to disturb centrosymmetry and sustain nonlinearity at the macro level, a required property for an NLO material.