Exploring the gas-phase reaction of methylenecyclopropane anion with N2O from theoretical viewpoint

A detailed investigation on the reaction mechanism of methylenecyclopropane anion with nitrous oxide has been performed theoretically by using the MP2 and QCISD levels of theory with the same basis set (6-31++G(d,p)). As a result, our theoretical studies strongly suggest that the main pathway is the reaction of methylenecyclopropane anion with terminal nitrogen of N2O expressed by Channel 1 which includes two alternative competitive pathways, 1 and 2. The primary ion product was CN−, synchronously, a little amount of 2-nitrosoallyl anion should also be obtained. Theoretical results are consistent with the experimental observation.