A comparative study of second order Non-linear optical crystals derived from chloro- and dichloro- aniline

Abstract

Followed by one-pot mechanism Schiff base products derived from the substituted anilines are crystallized by the slow-evaporation technique. Both crystals are characterized by FT-IR, 1H NMR and 13C NMR spectral studies. Single crystal XRD analysis provides data of both crystals and it is well fitted with NMR and IR spectral results. The obtained results of IR frequencies and NMR chemical shifts are compared with theoretical predicted results obtained from DFT method. The energy gap Eg was calculated by HOMO and LUMO and other theoretical parameters are determined by using DFT method with B3LYP/6–311++ G (d,p) basis set and the energy gap is very small 3.59, 3.52 eV for PCA and DCA crystals. The supramolecular investigation of crystal structure explained by Hirshfeld analysis. Using quantum computations techniques, the topological parameters LOL and ELF, scatter graph and diagram of the crystals was the further characterization. The first order hyperpolarizability (β0) was calculated by B3LYP/6–311++ G (d,p) basis set. Using the Kurtz-Powder technique, the second order Non-linear optical activity of the crystal was obtained. Based upon these crystals, which are outstanding Nonlinear optical activity material and best for the laser safety devices.