Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions

Pereira, Leandro da Silva; Baptista, Leonardo

doi:10.1007/s00894-022-05227-3

Cited by 1 publication

(1 citation statement)

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“…The results in this study are in better agreement with experimental data than might normally be expected from theory, but the results were not tuned to force the agreement to be better. This kind of good agreement using computational methods has been observed in other recent studies. − …”

Section: Resultssupporting

confidence: 88%

Kinetics of the Reactions of Chlorinated Very Short-Lived Substances (VSLSs) with Chlorine Atoms

Vijayakumar,

Wilmouth

2023

J. Phys. Chem. A

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Chlorinated very short-lived substances (VSLSs), which are not controlled by the Montreal Protocol, are of current concern with regard to recovery of stratospheric ozone. Further study is needed on the temperature dependences of chlorinated VSLSs relevant to atmospheric conditions. Here, the kinetics of chlorinated VSLSs, such as chloroform (CHCl 3 ), dichloromethane (CH 2 Cl 2 ), dichloroethane (CH 2 ClCH 2 Cl), and trichloroethene (C 2 HCl 3 ) reacting with chlorine atoms, were investigated between 180 and 400 K, expanding the range of temperatures relative to previous studies. RRKM/Master Equation and Canonical Variational Transition State Theory were utilized to calculate the rate coefficients using the MultiWell suite of programs. CCSD(T), QCISD-(T), and M062X with aug-cc-pV(T+d)Z levels of theory were used to calculate the kinetic parameters. Arrhenius equations obtained from fits to the calculated rate coefficients are, and k 4 = (9.17 ± 1.8) × 10 −12 exp [(612 ± 101)/T] cm 3 molecule −1 s −1 for the reactions of CHCl 3 , CH 2 Cl 2 , CH 2 ClCH 2 Cl, and C 2 HCl 3 with Cl atoms, respectively. The rate coefficients for the reactions of chlorinated VSLSs with Cl atoms from this study are compared with the most recent recommended values from the NASA/JPL and IUPAC evaluations and with literature values. The reactivity trends of the reactions are discussed.

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Section: Resultssupporting

confidence: 88%