Experimental and theoretical investigation of the production of cations containing C-N bonds in the reaction of benzene with atomic nitrogen ions

Details Experimental and theoretical investigation of the production of cations containing C-N bonds in the reaction of benzene with atomic nitrogen ions Experimental and theoretical investigation of the production of cations containing C-N bonds in the reaction of benzene with atomic nitrogen ions

Jul 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003jchph.119.1978d&link_type=abstract

Journal of Chemical Physics, Volume 119, Issue 4, pp. 1978-1985 (2003).

Physics

Chemical Physics

Ion-Molecule, Ion-Ion, And Charge-Transfer Reactions, Potential Energy Surfaces For Chemical Reactions

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

Experimental and theoretical investigation of the production of cations containing C-N bonds in the reaction of benzene with atomic nitrogen ions does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Experimental and theoretical investigation of the production of cations containing C-N bonds in the reaction of benzene with atomic nitrogen ions, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Experimental and theoretical investigation of the production of cations containing C-N bonds in the reaction of benzene with atomic nitrogen ions will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1147703