Abstract
In the last few years, astronomical spectra have revealed the presence of aromatic and polyaromatic molecules in extraterrestrial environments, near carbon stars, in molecular clouds and meteorites. Moreover, the recent observation of benzene in interstellar space has noticeably increased the interest in the entire class of molecules and in their chemical behavior. In this work, we have investigated the reaction between the benzene molecule and the atomic nitrogen cation and, in particular, the mechanisms by which the reactants are converted into cationic products containing at least one C–N bond, according to the general scheme C6H6+N+→HmCnN++CxHy. We have measured the energy dependence of the cross section in a guided ion beam tandem mass spectrometer. Relevant stationary points of the potential energy surface have been studied by using the density functional theory hybrid functional B3LYP with the 6-31G* basis set. Thermochemical calculations, and the comparison with experimental results, allow us to distinguish between exoergic and endoergic processes and to obtain a detailed description of the reaction mechanisms. We show that aromatic hydrocarbons may be converted into organic-nitrogen compounds via the insertion of N+ into the benzene ring and the formation of C–N bonds from C–C ring reactants.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.