A Molecular Orbital Treatment of the Electronic Structure and Spectra of Aryl Nitrones .

The electronic structures of some aryl nitrones have been in- vestigated using the MNDO-MO method. Equilibrium geometries, and charge density distributions have been computed. Various electronic differ- ences between nitrones and the corresponding imines have been analyzed and discussed. The electronic absorption spectra of the studied nitrones have been analyzed and interpreted using the results of MO comput~tion. Charge density distribution, dipole moments and the extent of delocaliza- tion of the MO's were used to interpret the observed solvent effects. Com- parison between the spectra of aryl nitrones and that of the corresponding imines led to conclusions regarding the: structural differences between the two classes of compounds.