Theoretical study on the mechanism of the cycloaddition reaction between ketenimine and hydrogen cyanide

Wenxing He, Xiaojun Tan, Nana Wang, Hong Zhang
2016 Journal of the Serbian Chemical Society  
The mechanism of the cycloaddition reaction between the interstellar molecules ketenimine and HCN was investigated employing the second-order Møller-Plesset perturbation theory (MP2) method in order to understand better the reactivity of the nitrogenous cumulene ketenimine with the carbon-nitrogen triple bond compound HCN. Geometry optimizations and vibrational analyses were performed for the stationary points on the potential energy surfaces of the system. The calculated results showed that
more » ... ults showed that five-membered cyclic carbene intermediates could be produced through pericyclic reaction processes between ketenimine and HCN. Through subsequent H-transfer processes, the carbene intermediates could isomerize to pyrazole and imidazole compounds. The present study is helpful in the understanding of the formation of prebiotic species in interstellar space.
doi:10.2298/jsc150504091h fatcat:owddew5wv5dhxnvjubb57vnf3u