Single crystal growth, characterization, structure and NLO property relationship in an efficient phase matchable chalcone

Abstract

A chalcone derivative (2E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (BMC) has been synthesized and grown into single crystal. Elemental analysis, Fourier transform infrared spectroscopy, nuclear magnetic resonance spectral analysis and powder X-ray diffraction studies were carried out to confirm the structure of the molecule. The TG/DT analysis shows that the crystal has good thermal stability with a melting point of 159 °C. The UV-Visible absorption study shows that the crystal has good transparency in the visible region with a cutoff wavelength 422 nm and direct transition energy gap of 3.5 eV. The second harmonic generation (SHG) efficiency of BMC was found to be 2.22 U and possess phase matching property. Theoretical calculation of molecular first hyperpolarizability (β) of BMC in gaseous state was computed using density functional theory (DFT) and was found to be 16.5 × 10-30 esu. High thermal stability, good transparency in visible region, good SHG efficiency and phase matching property of BMC makes it a possible potential candidate for NLO device applications.