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Title: Theoretical study of the ground-state gas-phase unimolecular decomposition channels of propynoic acid
Journal: Inter. J. Quant. Chem.
Volume: 100
Page(s): 779 - 787
Year: 2004
Reference type: Journal article
Squib: 2004NDI/SHU779-787
Reaction:
HC≡CCOOH → C2H2 + CO2
Reaction order:
1
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
Computations of equilibrium and TS structures relevant to the two competing unimolecular decomposition channels (decarboxylation and decarbonylation) were performed with second-order MollerPlesset (MP2) and B3LYP levels using the 6-31G(d,p), 6-311++G (d, p) and aug-cc-pVDZ basis sets. The geometries were fully optimized and characterized as minima or first-order saddle points by harmonic vibrational analysis at the MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels.
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