Optical, elemental and structural analyses of acetoacetanilide single crystals for nonlinear optical applications.

Single crystals of acetoacetanilide have been successfully grown by slow evaporation solution growth method at room temperature. The grown crystal belongs to orthorhombic crystal system having the lattice dimensions of a=8.686Å, b=11.104Å, c=19.232Å. Its crystalline perfection was examined by home-made high resolution X-ray diffractometer (HRXRD), and found that that the quality of the specimen is reasonable. The presence of carbon, hydrogen and nitrogen were experimentally determined by elemental analysis and that are in good agreement with the theoretically calculated values. Its laser damage threshold, phase matching and second harmonic generation efficiency were determined by using Nd:YAG laser as a source. Optical behavior of acetoacetanilide was examined by using photoluminescence studies. Its hyerpolarizability and HOMO-LUMO energies were calculated by using density functional theory (DFT).