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Author(s):   Maranzana, A.; Ghigo, G.; Tonachini, G.; Barkert, J.R.
Title:   Tropospheric oxidation of ethyne and but-2-yne. 1. Theoretical mechanistic study
Journal:   J. Phys. Chem. A
Volume:   112
Page(s):   3656 - 3665
Year:   2008
Reference type:   Journal article
Squib:   2008MAR/GHI3656-3665

Reaction:   C2H2 + O2 → Products
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Barrier height only calculated
Comments:   The authors defined the features of the DFT(B3LYP)/6-311G(3df,2p) energy hypersurface and qualitatively considers the practicability of different pathways through the estimate of free energy barriers.

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