Abstract
The structural, vibrational, electronic, and nonlinear optical properties of 4-amino benzoic acid pyrazinoic acid were obtained using spectral methods and density functional theory calculation. The title compound was characterized by Fourier transform infrared, Fourier transform-Raman, UV-Vis spectral studies and single crystal x-ray diffraction technique. By using density functional theory (DFT) using B3LYP method with 6-31 G(d,p) basis sets. The molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The intermolecular contact of title compound was studied by Hirshfeld surface analysis whereas an intra-molecular hydrogen bonding interaction was examined through reduced density gradient plot. Molecular electrostatic potential and Fukui functions were also performed. Wave functional study like electron localization functions were analyzed. Bader’s theory of atoms-in-molecule conjointly with natural bond orbital have been analyzed. The natural bond orbital (NBO) analysis enabled in comprehending the stability and charge delocalization in the title molecule. The first hyperpolarizability which is an important parameter for future studies of nonlinear optics (NLO) was calculated to check the potential of the molecule to be an NLO material.
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