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Title: Theoretical study on the reaction mechanisms of C2H with O2
Journal: J. Phys. Chem. A
Volume: 108
Page(s): 4428 - 4432
Year: 2004
Reference type: Journal article
Squib: 2004LI/DEN4428-4432
Reaction:
·C2H + O2 → CO2 + ·CH
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
No rate constants reported. Energetics for reaction pathways are reported based on ab initio calculations. Calculated heats of reaction and barriers to reaction using QCISD(T)/6-311++G(d,p) single point energies based on MP2/6-311++G(d,p) geometries. Found that B3LYP/6-311++G(d,p) energies were poor. Complicated potential energy surface with 5 possible product channels, most going through multiple intermediates (potential minima) and barriers (potential maxima). Most likely product channel is
C2H + O2 -> CH + CO2
followed by
C2H + O2 -> CO + HCO
C2H + O2 -> CO + CO + H
C2H + O2 -> C2O + OH
C2H + O2 -> HCCO + O
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