MINDO/3, MNDO and AM1 calculations for nitro compounds

Abstract Although the MINDO/3, MNDO and AM1 molecular orbital programs accurately predict physical properties for a wide variety of classes of chemical compounds, their ability to estimate the physcial properties of nitro-compounds has not been rigorously tested. This paper compares MINDO/3, MNDO and AM1 calculations to each other and to available experimental data for 105 nitro-compounds – both aliphatic and aromatic. Properties evaluated include heats of formation, dipole moments, ionization potentials and molecular geometries. In general MINDO/3 predicts heats of formation, dipole moments and ionization potentials more accurately than MNDO and AM1. All three semi-empirical methods accurately predict molecular geometries.