Optical and structural properties of chalcone NLO single crystals

Organic compound (E)-1-(4-methoxyphenyl)-3-(2,3,5-trichlorophenyl)prop-2-en-1-one [MPTCPP] with molecular formula C16H11Cl3O2 was synthesized using Claisen–Schmidt condensation reaction method. 1H NMR spectra was recorded to identify the various functional groups present in the compound and confirm the chemical structure. The single crystals were grown using slow evaporation solution growth technique. The UV–Visible spectrum study reveals that the crystal is transparent in the entire visible region and the absorption is observed at 364 nm. The Kurtz powder second harmonic generation (SHG) test shows that the MPTCPP is NLO active and its SHG efficiency is three times that of urea. Single crystal XRD study shows that the compound crystallizes in the monoclinic system with a space group Cc. The corresponding lattice parameters of the crystal are a = 28.215(5) Å, b = 3.9740(4) Å, c = 16.178(3) Å and V = 1503.0(4) Å3. The micro hardness test was carried out and the work hardening coefficient value (n) of the crystal was found to be 1.48. This indicates that the crystal is hard and is suitable for device application. The thermal study reveals that the thermal stability of the crystal is good.

► New chalcone derivative with SHG efficiency of three times that of Urea.
► Single crystals are grown using slow evaporation method.
► Crystal crystallizes in monoclinic crystal system with a space group Cc.
► Dependence of SHG on structural attributes.
► Crystal is transparent, hard and thermally stable.