Abstract
AbstractThe nitrenium ions of formula C6NH6 + arising from the reaction between benzene molecules and atomic nitrogen ions, N + (3P), are studied by means of theoretical methods so that their structures and relative stabilities are investigated. All calculations are carried out by using the DFT hybrid functional B3LYP in conjunction with the split valence 6-31G* basis set.KeywordsPotential Energy SurfaceTriplet StateRing ExpansionNonbonding ElectronSinglet Potential Energy SurfaceThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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