Structural, vibrational, quantum chemical calculations, thermal and antimicrobial studies on nitrate salt of 3-nitroaniline

In this work, 3-nitroanilinium nitrate (3NAN) has been synthesized and crystallized successfully by solution growth combined with solvent evaporation technique. 3NAN molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP function and Hartree–Fock method with a 6–311 + + G(d,p) basis set. The geometrical parameters of the title molecules have been analyzed. The computed vibrational spectra were compared with experimental result which show appreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the melting points of the salt identified at 209 ºC. HOMO–LUMO energy calculations have shown the charge transfer within the molecule. The possible pharmaceutical/biological activity of the salts confirmed by the Frontier Molecular Orbital (FMO) analysis have lower band gap value. The antimicrobial activity of grown crystals has been tested against certain potentially threatening microbes.