Growth, Characterization and Molecular Hyperpolarizabilities of Novel Nonlinear Optical Chalcone Crystals

A chalcone derivative, 1-(5-bromothiophen-2-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1one (BTDMP), has been synthesized and grown as a high-quality single crystal by the slow evaporation solution growth technique. The compound was characterized by FT-IR and NMR studies. The crystal has been subjected to single-crystal x-ray diffraction studies and cell parameters of the crystal were determined. The title compound crystallizes in monoclinic system with a centrosymmetric space group P21/c, with unit cell parameters a= 11.6473(6) Å, b= 8.5651(5) Å, c= 14.4829(8) Å, α= 90, β= 99.853(2) , γ = 90 and V= 1423.51(14) Å. The thermal stability of the crystal was determined from DSC curve. The grown crystals were characterized for their optical transmission and mechanical hardness. The potential of these crystals for NLO applications were studied using molecular hyperpolarizability calculations using MOPAC 2012.