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Author(s):   Hue, M.T.N.; Carl, S.A.; Peeters, J.; Nguyen, M.T.
Title:   Theoretical study of the reaction of the ethynyl radical with ammonia (C2H + NH3): hydrogen abstraction versus condensation
Journal:   Phys. Chem. Chem. Phys.
Volume:   6
Page(s):   4111 - 4117
Year:   2004
Reference type:   Journal article
Squib:   2004HUE/CAR4111-4117

Reaction:   ·C2H + NH3C2H4 + NH2
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Potential energy surface for two channels of the C2H + NH3 reaction was calculated using quantum chemical methods. The abstraction channel producing C2H4 + NH2 is barrierless and proceeds through pre- and post-reaction complexes. The addition-elimination channel producing CHCNH2 + H has an energy barrier and a relatively tight transition state. The abstraction pathway is predicted to dominate at all temperatures, although the addition-elimination channel may become important at high temperatures. No rate constant values were calculated.

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