Computational Investigation on the Formation and Decomposition Reactions of the C₄H₃O Compound.

ABSTRACT: Gas-phase mechanism and kinetics of the formation and decomposition reactions of the C₄H₃O compound, a crucial intermediate of the atmospheric and combustion chemistry, were investigated using ab initio molecular orbital theory and the very expensive coupled-cluster CCSD(T)/CBS(T,Q,5)//B3LYP/6-311++G(3df,2p) method together with transition state theory and Rice-Ramsperger-Kassel-Macus kinetic predictions. The potential energy surface established shows that the C₃H₃ + CO addition reaction has four main entrances in which C₃H₃ + CO → IS1-cis (CHCCH₂CO) is the most energetically favorable channel. The calculated results revealed that the bimolecular rate constants are positively dependent on both temper

SUBMITTER: Van Pham T 

PROVIDER: S-EPMC8296000 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature