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Date Published: 20/05/2025
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DOI: 10.52714/dthu.14.02S.2025.1690
Issue
Vol. 14 No. 02S (2025): Special Issue in Natural Science
Section
Special Issue for Postgraduate
How to Cite
Tran, Q. T., & Trinh Thi, K. N. (2025). Theoretical investigation of the reaction of the propynylidyne radical with propylene in the gas phase. Dong Thap University Journal of Science, 14(02S), 34-45. https://doi.org/10.52714/dthu.14.02S.2025.1690

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Theoretical investigation of the reaction of the propynylidyne radical with propylene in the gas phase

Quoc Tri Tran1, , Kim Ngan Trinh Thi2,3
1 Deparment of Natural Sciences Teacher Education, School of Education, Dong Thap University, Cao Lanh 870000, Vietnam
2 Post-graduate student, Dong Thap University, Cao Lanh 870000, Vietnam
3 Chi Lang High School, Chi Lang ward, An Giang province, Vietnam

Main Article Content

Abstract

The reaction between the propynylidyne radical (Ċ3H) and propylene (C3H6) was investigated based on the density functional theory (DFT) with the B3LYP functional and the 6-311++G(d,p) basis set. The potential energy surface (PES) of the system was constructed from the calculated energies of the reactants, transition states, intermediates, and products. Twelve possible reaction pathways were identified, leading to various open-chain and cyclic radical isomers, as well as small organic molecules. These include (l-CCCH2 + HĊCHCH3), (l-CCCH2 + H2CĊCH3), (l-CCCH2 + H2CCHĊH2), (c-CCCH2 + HĊCHCH3), (c-CCCH2 + H2CĊCH3), (c-CCCH2 + H2CCHĊH2), (l-C3HCHCH2 + ĊH3), (l-C3HCHCHCH3 + Ḣ), (c-C3HCHCH2 + ĊH3), (c-C3HCCH2CH3 + Ḣ), (c-C3HCHCHCH3 + Ḣ), and (c-C3HCH2CHCH2 + Ḣ). Thermodynamic parameters for all reaction channels were also calculated. This study provides valuable insights into the reactivity of the propynylidyne radical with small organic molecules. Thereby, it contributes to a deeper understanding of reaction mechanisms in atmospheric chemistry and combustion processes, particularly the role of free radicals in hydrocarbon-rich environments.

Keywords

Density Functional Theory (DFT), propylene (C3H6), propynylidyne radical (Ċ3H), potential Energy Surface (PES), reaction mechanism

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