Enhanced NLO activity of organic 2-methyl-5-nitro aniline crystal: Experimental and computational investigation with and without silver addition

Abstract

The nonlinear optical (NLO) material, 2-methyl-5-nitroaniline (M5NA), is synthesized and the crystals are grown by a slow evaporation technique. The theoretical vibrational spectral analyses are done for the first time for M5NA using B3LYP computational method with the basis set cc-pVTZ. Natural Bond Orbital (NBO) and Atoms In Molecules (AIM) analyses are carried out for obtaining the charge transfer interactions and the Hirshfeld surface analysis with the fingerprint plot is performed for finding out the intermolecular interaction sites of the molecule. Using the theoretical and experimental IR and Raman spectra, the vibrations of M5NA are estimated. Changes in the linear and nonlinear optical properties with the addition of silver nanoparticles are studied from the UV–vis absorption spectra and the Z-Scan curves. A comparison of the hyperpolarizability values is done with pure and silver-added M5NA.