Abstract

Single crystals of m-nitroaniline (m-NA) have been grown by adopting slow evaporation solution growth technique at room temperature using methanol as a solvent. The first order hyperpolarizability of this molecular system and the related properties were calculated using density functional theory (DFT). The optimized geometrical structures, harmonic vibrational frequencies, intensities and reduced mass have been computed by (B3LYP) density functional method using 6‒31G (d,p) basis set. The FT-IR spectra of this molecule have been recorded in the region 4000‒400 cm-1. The observed vibration frequencies are compared with theoretically predicted vibrational frequencies. The optical transmission spectrum and second-harmonic generation were investigated to study its linear and nonlinear optical properties. The title compound exhibits non-zero βtot value revealing microscopic second order NLO behavior.

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