NLO evaluation on opto-electronic application and chemical potential oscillation analysis of 2-Chloro-4-nitro-N-methylaniline crystal using crystallographic, spectroscopic and theoretical tools

Abstract

The new organic composite crystal was grown from 2-Chloro-4-nitro-N-methylaniline compound using Bridgman method and the grown crystal was characterized morphologically, optically, opto-electronically using suitable analytical tools. All the theoretical data were obtained for interpreting physical, chemical and optical characteristics of chemical species- crystal by performing different types of calculations. The crystal dimensions were measured as 0.19 × 0.68 × 0.38 mm3 and the Birefringence (Δn) Kλ/t was calculated to be 1.02. The nonlinear coefficient and nonlinear optical (NLO) efficiency were calculated as 0.8381 at 6.81pm/V. The FT-Raman and FT-IR vibrational data were evaluated to find the scattering bond lengths and bond angles and the homogeneity and heterogeneity of the bond profile was checked for estimating dielectric susceptibility. The chemical shift results for core as well as allied carbons are assessed and the delocalization of chemical potential on different atomic nodal regions was keenly studied. The dielectric property inducement over the molecule and crystal structure was monitored and the direct band gap for amplifying the optical energy was noted and the band gap tuning was discussed. The physico-chemical parameters were evaluated and the support of such parameters was tested. The geometrical parameters were evaluated and the optimized bond lengths and bond angles were checked for customizing trans free structure for constructing prearranged crystal. The UV-Visible absorption and transmission spectral data was evaluated to find the CT complex of the compound. The vibrational circular dichroism (VCD) spectral sequence was thoroughly checked for identifying the important dipole and polarized bonds for fixing enantiomer characteristics.