The interaction between oxygen atoms in their first electronically excited state 1D with toluene has been characterized by electronic structure calculations. We focused our attention, in particular, on the different pathways leading to the formation of CO. Six different reaction channels have been investigated. Our results suggest that, while for accurate energies high level calculations, as CCSD(T), are necessary, in particular when strong correlation effects are present, for semi-quantitative results DFT methods are adequate and provide information useful when larger systems than toluene as polycyclic aromatic hydrocarbons are under investigation.
Formation Routes of CO from O(1D)+Toluene: A Computational Study
Rosi M.
;Casavecchia P.;Balucani N.;Caracciolo A.;Skouteris D.;
2022
Abstract
The interaction between oxygen atoms in their first electronically excited state 1D with toluene has been characterized by electronic structure calculations. We focused our attention, in particular, on the different pathways leading to the formation of CO. Six different reaction channels have been investigated. Our results suggest that, while for accurate energies high level calculations, as CCSD(T), are necessary, in particular when strong correlation effects are present, for semi-quantitative results DFT methods are adequate and provide information useful when larger systems than toluene as polycyclic aromatic hydrocarbons are under investigation.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
