Experimental and theoretical approaches of nonlinear optical active 4-aminopyridinium hydrogen maleate single crystal for laser assisted opto-electronic applications

Abstract

The optical nonlinear 4-aminopyridinium hydrogen maleate (4APHM) single crystal synthesized by slow evaporation technique crystallizes in monoclinic crystal system with noncentrosymmetric frame work and the experimental structural parameters are compared with the computed values by Gaussian ’09 software. Theoretical interpretations of the structural stabilization by hydrogen bonds are investigated by natural bond orbital analysis. The nature of charges of atoms present in the molecule is investigated by natural population analysis in which the high positive and high negative values of O1, O3 and H6 indicates the presence of intramolecular hydrogen bonding. The fundamental vibrational modes and the active sites present in the molecule are investigated by FTIR and Raman spectral analysis. The synthesized material has excellent thermal, mechanical and laser irradiation stability investigated by TG/DTA, microhardness and laser damage threshold analysis. UV–visible spectral analysis interprets the high transmittance window of the synthesized 4APHM molecule. The nonlinear optical parameters were theoretically investigated and the first order hyperpolarizability computed was greater than the reference NLO standard and the second harmonic generation efficiency experimentally calculated by Kurtz Perry powder technique has been compared with the standard KDP and it manifests the materials nonlinear optical activity to be utilized in opto-electronic device fabrication techniques.