Theoretical Study on Reaction of Furan Anion with N₂O in Gas Phase

Abstract

The mechanism for the ion-molecule reaction of furan anion with nitrous oxide has been explored theoretically using the QCISD and MP2 levels of theory with the same 6-31＋＋G(d,p) basis set. As a result, our theoretical investigations strongly suggest that the main pathways, whose energies of all stationary points lie below that of the original reactants (furan anion＋N 2 O), can be expressed as pathways 1 and 2 of the Channel 1, which are two reciprocally competitive pathways. The primary products were C 4 H 3 NO -＋NO, synchronously, a trace amount of 4 3 2 C H O -＋N 2 should also be monitored in the experiment. Theoretical calculated results are consistent with the experimental observation. Furthermore, the minor pathways were also explained in a nutshell. All the reactive pathways, regardless of the main or minor ones, are strongly exothermic processes.