Australian Journal of Chemistry · 1979 · 15 citations · 0 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsMolecular ModelingMolecular Orbital TheoryMolecular StructureMolecular SymmetryStructure PredictionComputational Geometry Of MoleculesGas-phase ReactionsMolecular Conformation AnalysisMolecular Conformation PredictionMolecular Orbital AnalysisMolecular Symmetry In Quantum ChemistrySymmetry In Molecular Orbitals
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.