This work presents the comparative study of o-nitroacetanilide (ONA), p-nitroacetanilide (PNA) and p-bromoacetanilide (PBA) by quantum chemical calculations and spectral techniques. The structural and spectroscopic data of the molecule were obtained from B3LYP/6-31 G (d,p) basis set calculations. The stability of molecule has been analyzed by NBO/NLMO analysis. Molecular electrostatic potential (MEP) at a point in space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energy shows that charge transfer occurs within these molecules. Interpretation of atomic charges of the compounds helped to predict the electrophilic and nucleophilic reactions. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.
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