Theoretical study of the reactions of propargyl radical with methanol and ethanol

Abstract

The C₃H₃• + CH₃OH and C₃H₃• + C₂H₅OH reactions were characterised using MP2 and M06-2X theories. For the two reactions, a total of seven channels have been described, including the H-abstraction channels and OH-transfer channels. Potential energy diagrams for the named reactions have been evaluated at the CCSD(T)/CBS//MP2/cc-pVTZ level of theory. The kinetic study was conducted over the temperature range of 300–1500 K using CVT/SCT, CVT and TST methods. Note that the tunnelling effect was significant over low temperatures and the fitting parameters of Arrhensive formula were given. H-abstraction from the –CH₃ group (CH₃OH) and –CH₂ group (C₂H₅OH) were identified as dominant channels less than 1000 K. While, the OH-transfer channel producing C₃H₄OH was an important channel higher than 1300 K.

GRAPHICAL ABSTRACT

KEYWORDS:

• Propagator radical
• methanol
• ethanol
• rate coefficient

Disclosure statement

No potential conflict of interest was reported by the author(s).