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Date Published: 14/03/2024
Online Published: 14/03/2024
Abstract Views: 90
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DOI: https://doi.org/10.52714/dthu.13.2.2024.1238
Issue
Vol. 13 No. 2 (2024): Natural Sciences Issue (Vietnamese)
Section
Natural Sciences Issue (Vietnamese)
How to Cite
Tran, Q. T., & To, Q. V. (2024). Theoretical study of the reaction mechanism between propynylidyne original (Ċ3H) and propanenitrile molecule (C2H5CN). Dong Thap University Journal of Science, 13(2), 91-98. https://doi.org/10.52714/dthu.13.2.2024.1238

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

Quoc Tri Tran1, , Quoc Vinh To2
1 Faculty of Natural Sciences Teacher Education, School of Education, Dong Thap University, Cao Lanh 870000, Vietnam
2 Dinh Thanh High School, Dong Hai district, Bac Lieu province, Vietnam

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.

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Keywords

Density functional theory (DFT), propanenitrile, propynylidyne radical, reaction mechanism

References

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