Theoretical study of the reaction between propynylidyne radical and acetic acid molecule

Abstract

The reaction of propynylidyne radical (Ċ₃H) and acetic acid (CH₃COOH) was studied by density functional theory (DFT) with B3LYP functional using 6-311++G(d,p) basis set. The potential energy surface (PES) of the system Ċ₃H + CH₃COOH, along with the thermodynamic parameters for the reaction paths were established and calculated in detail. The results of calculating 5 reaction paths showed that the products of this reaction could be (l-CCCH₂ + C ̇H₂COOH), (l-CCCH₂ + CH₃COO ̇), (c-CCCH₂ + C ̇H₂COOH), (c-CCCH₂ + CH₃COO ̇), (C₃HCOOH + C ̇H₃). Of which, the formation of (c-CCCH₂ + C ̇H₂COOH) is the most favorable. This study is a contribution to the understanding of the reactivity of propynylidyne radicals with small molecules in the atmosphere and combustion chemistry. This increases the understanding of the chemical reaction mechanism and may guide the design of new and more efficient chemical reactions in the future.