Theoretical study on reaction of C6H5- with N2O in gas phase

The mechanism for the ion-molecule reaction of benzene anion with nitrous oxide has been characterized using the second-order Møller-Plesset perturbation theory (MP2). All the stationary points were determined at the MP2/6-31++G(d,p) level of the theory. As a result, our theoretical investigations strongly suggest that the main pathways on the potential energy surface can be pathways 1 and 2 of the Channel 1 which are two reciprocally competitive pathways, the minor ones can be expressed as pathway (Channel 1) 3 and Channel 2, and Channel 3 should be a competitive reactive pathway relative to the main reactive pathways. Theoretical calculated results are basically consistent with the experimental postulate. Furthermore, some specific character of the reaction of C6H5- with N2O has been educed by the mechanism study.