Theoretical study of the reaction mechanism between propynylidyne original (Ċ3H) and propanenitrile molecule (C2H5CN)
Main Article Content
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.
Keywords
Density functional theory (DFT), propanenitrile, propynylidyne radical, reaction mechanism
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