Experimental and theoretical study of p-nitroacetanilide

A complete vibrational analysis of PNA is performed by combining the experimental and theoretical information using Pulay's density functional theory (DFT) based on scaled quantum chemical approach. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. The geometrical parameters, harmonic vibrational frequencies and chemical shifts were compared with the experimental data of the molecule. The influences of various factors affecting the stability of the compound have been discussed.