A MINDO/3 Study of Nitrobenzene

Abstract

The MINDO/3 method developed by Dewar and coworkers has been used to make molecular orbital calculations on a number of conformations of nitrobenzene. Results indicate that, although the nitro group geometry is well reproduced, the MINDO/3 method fails to correctly predict the planar form of nitrobenzene in the gas phase. The effects of ring asymmetry on the molecular orbital energies are also discussed.