A Computational Study on the Attack of Nitrogen and Oxygen Atoms to Toluene

The interaction between nitrogen atoms in their first electronically excited state D-2 and oxygen atoms in their ground state P-3 or in the first electronically excited state D-1 with toluene has been characterized by electronic structure calculations. We focused our attention, in particular, on the different sites of attack of nitrogen or oxygen to toluene using different methods. Our results suggest that, while for geometry optimizations DFT methods are adequate and different DFT methods provide comparable results, in order to compute accurate energies higher level of calculations, as CCSD(T), are necessary, in particular when strong correlation effects are present.