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 = 8.686 Å, b = 11.104 Å, c = 19.232 Å. 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).

Graphical abstractThe solid line in the figure is the resultant convoluted curve of the two curves shown with dotted lines. The solid line is well fitted with the experimental points represented by the open circles. The diffraction curve indicates that the specimen contains an additional peak, which is 36 arc s away from the main peak. This peak corresponds to a very low angle boundary whose tilt angle is 36 arc s. The half width of the main peak and the very low angle boundary are respectively 34 and 29 arc s, which shows that the crystalline quality of the specimen is reasonably good.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlight► In this article we are reporting the high resolution X-ray diffraction analysis and discussed the findings. ► We have compared the observed specific heat with the determined laser damage threshold measurements. ► We have discussed in details about the density functional theory (DFT) and provided the nonlinear optical information's. ► To the best of our knowledge this is the first report to the literature.