Interaction of FeO + cation with ... Wiley Online Library
The reaction pathways and energetics for oxygen insertion into C H bond in benzene, aniline, and 3methylaniline by FeO + in the gas phase were investigated by means of the DFT methodology with the B3LYP exchangecorrelation functional and 6311G** basis set. The main aim of this work was to elucidate the influence of substituents in phenyl ring on stationary points along the energy profile on ...