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Author(s):   Sun, H.;Tang, Y.Z.;Wang, Z.L.;Pan, X.M.;Li, Z.S.;Wang, R.S.
Title:   DFT study on the mechanisms of the CH2CO + NCX (X = O, S) reactions
Journal:   J. Mol. Struct. Theochem
Volume:   757
Page(s):   143 - 148
Year:   2005
Reference type:   Journal article
Squib:   2005SUN/TAN143-148

Reaction:   H2C=C=O + SCNCOS + CH2CN
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Reaction potential energy surface was studied using quantum chemistry and product channels were analyzed. No rate constant values were calculated. The CH2NCO + CO product channel is dominant.

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