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Author(s):   Ndip, E.MN.; Shukla, M.K.; Leszczynski, J.; Redington, R.L.
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 Moller–Plesset (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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