Theoretical study of the reaction mechanism between propynylidyne original (Ċ3H) and propanenitrile molecule (C2H5CN)

Abstract

The reaction of the propynylidyne radical and propanenitrile was examined by the Density Functional Theory (DFT) using the B3LYP functional in conjunction with the 6-311++G(d,p) basis sets. The potential energy surface (PES) for the Ċ₃H + C₂H₅CN system was also established. Results indicate the products of (CCCH₂ + ĊH₂CH₂CN), (CCCH₂ + CH₃ĊHCN), (c-HCCCH + ĊH₂CH₂CN), (c-HCCCH + ĊH₂CH₂CN), (C₃HCN + Ċ₂H₅), (HCC₂NCCHCH₃+ H), (HCC₂NCCH₂ + ĊH₃), (HCCCHN  + C₂H₄) and (c-C₃HCN + Ċ₂H₅).  However, the formation of (c-HCCCH + ĊH₂CH₂CN) and (HCCCHNĊ + C₂H₄) is the most favorable. Thus, this study contributes to understanding the reaction of the propynylidyne radical with molecules in the atmosphere and combustion chemistry.