NLO material Dicinnamalacetone (DCA) was synthesised by crossed aldol condensation and characterized by XRD, FT-IR, DSC techniques and by XRD confirms phase purity and crystallite size, structural analysis was performed by FT-IR. DSC was performed to obtain melting point of the sample. The linear chain of molecules leads to charge compensation resulting reduced value of first-order hyperpolarizabilty (β). The geometry optimization using semi-empirical AM-1 method and the semi-empirical method was chosen because it is easy. The optimized geometry yields the permanent dipole moment. It suggested that they may have moderately large value of β, which is responsible for second-harmonic generation (SHG).
