Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical Sciences Division

  NIST Logo Home
©NIST, 2013
Accessibility information
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.

View full bibliographic record.