Studies on the Reaction of Benzo[X]quinoline N-Oxides (X=f, h, and g)with Methylsulfinyl Carbanion Using the Semi-empirical Molecular Orbital Method. Liberation of the N-Oxide Group

The mechanism of the liberation reaction of the N-oxide group has been studied and compared with the methylation reaction using a semi-empirical molecular orbital PM3 method. By comparing the calculated values of Gibbs free energy of activation, we can determine whether a liberation reaction or methylation reaction occurs.