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 optimized Density Functional Theory (DFT) using B3LYP function Hartree–Fock method a 6–311 + G(d,p) basis set. The geometrical parameters of the title molecules have analyzed. computed vibrational spectra were compared experimental result which show appreciable agreement. Thermal stability crystal was analyzed TGA/DTA melting points salt identified at 209 ºC. HOMO–LUMO energy calculations shown charge transfer within molecule. possible pharmaceutical/biological activity salts confirmed Frontier Molecular Orbital (FMO) analysis lower band gap value. antimicrobial grown crystals tested against certain potentially threatening microbes.