(E)-N′-(4-chlorobenzylidene)-4-methylbenzenesulfonohydrazide (4CBTH) - Synthesis and characterization of organic NLO crystal

The crystal of NLO interest, organic compound (E)-N′-(4-chlorobenzylidene)-4-methylbenzenesulfonohydrazide (4CBTH) with molecular formula C14H13ClN2O2S has been crystallized from solvent ethanol using slow evaporation technique at room temperature. Single crystal XRD analysis was performed and reveals that the crystal is grown with cell parameters a=b=10.8907(3) Å, c=21.4542(7) Å with non-centrosymmetric space group P61. Various functional groups of the compound were analysed using FTIR and FTRaman spectral analysis. The molecular structure was confirmed by 1H NMR study. The total number of vibrational modes exhibited by 4CBTH is predicted through factor group analysis. The thermal properties were analysed by TG and DTA analysis and it was found that the 4CBTH crystalline compound is stable up to 175°C. The grown material shows a cut-off wavelength of 340 nm and low absorption in the near IR region. The first order hyperpolarizibility and HOMO-LUMO analyses were performed using DFT calculations using Gaussian 03 software. Dielectric and hardness studies were also performed. The SHG relative efficiency was found to be 0.76 times that of KDP. Thus, the characterization of the grown crystal reveals the suitability of the material for NLO applications.