Journal of Lasers, Optics & Photonics

Crystal Growth, Characterization and Theoretical Insights of an Organic Schiff base 2-(1-(2,4 Dichlorophenyl)Ethylidene)Hydrazine Carboxamide for NLO Applications

Abstract

N. Sudha, R. Ananthi*, M. Sowmiya and R. Rajesh Kanna

Organic crystals semicarbazone of 2,4-dichloroacetophenone (Chemical name 2-(1-(2,4 dichlorophenyl)ethylidene)hydrazine carboxamide) DCAP has been grown by slow evaporation method. The structure is confirmed by single XRD. Quantum chemical calculations of geometric structure, vibrational analysis and VCD of the title compound are carried out by DFT method with 6-31+G (d,p) basis set. Both the experimental and theoretical vibrational spectra confirm the presence of functional groups. Hirshfeld surface analysis provides relevant information about the intermolecular interactions of the molecules. Optical properties have been obtained from UV-vis and photoluminescence spectral analyses. Kurtz and Perry method is used to test the frequency conversion property of DCAP crystal. Hardness and dielectric studies are carried out to understand the strength of the crystal. HOMO-LUMO and MESP energies confirm the chemical reactivity of the molecule. Thermal properties are obtained by TG/DTA analysis. Hyper polarizability calculations also confirm its nonlinearity.