In this contribution, we report on a theoretical characterization of the reaction involving N(2D) and benzene. The aim is to determine the chemical behavior of N(2D) with aromatic species after the previous investigation with aliphatic molecules. In particular, we wish to establish whether the aromatic ring is preserved in this reaction (as already observed in other cases) and whether the N atom is incorporated in the ring of carbon atoms, forming pyridine or its less stable isomers. Remarkably, by the analysis of the spectra recorded by the Cassini-INMS in the Open Source Ion mode the presence of a species with general formula C5H5N was inferred, indicating that either pyridine or one of its isomers are actually formed in the upper atmosphere of Titan starting from active forms of nitrogen. With this aim, we have performed electronic structure calculations of the stationary points along the minimum energy path. These calculations will complement crossed molecular beam (CMB) experiments which are currently under way and will also be completed by kinetics calculations.
A computational study of the reaction N(2D) + C6H6: Implications for the upper atmosphere of Titan
Rosi Marzio
;Balucani Nadia;Pacifici Leonardo;Skouteris Dimitrios;Caracciolo Adriana;Casavecchia Piergiorgio;Falcinelli Stefano
2019
Abstract
In this contribution, we report on a theoretical characterization of the reaction involving N(2D) and benzene. The aim is to determine the chemical behavior of N(2D) with aromatic species after the previous investigation with aliphatic molecules. In particular, we wish to establish whether the aromatic ring is preserved in this reaction (as already observed in other cases) and whether the N atom is incorporated in the ring of carbon atoms, forming pyridine or its less stable isomers. Remarkably, by the analysis of the spectra recorded by the Cassini-INMS in the Open Source Ion mode the presence of a species with general formula C5H5N was inferred, indicating that either pyridine or one of its isomers are actually formed in the upper atmosphere of Titan starting from active forms of nitrogen. With this aim, we have performed electronic structure calculations of the stationary points along the minimum energy path. These calculations will complement crossed molecular beam (CMB) experiments which are currently under way and will also be completed by kinetics calculations.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
