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Related Experiment Videos

Radical-molecule reaction C3H+H2O: a mechanistic study.

Hao Dong1, Yi-Hong Ding, Chia-Chung Sun

  • 1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.

The Journal of Chemical Physics
|March 3, 2005
PubMed
Summary

The C(3)H radical reacts with water, forming propynal (HCCCHO) and other products. This reaction is significant for combustion and interstellar chemistry, particularly in forming propynal.

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Area of Science:

  • Physical Chemistry
  • Astrochemistry
  • Chemical Kinetics

Background:

  • The C(3)H radical is important in combustion and interstellar environments.
  • Reactions of C(3)H with stable molecules are not well-understood.

Purpose of the Study:

  • To investigate the reaction mechanism of C(3)H with H(2)O.
  • To determine the feasibility and products of this radical-molecule reaction.

Main Methods:

  • Computational study using B3LYP/6-311G(d,p) and CCSD(T)/6-311G(2d,p) methods.
  • Analysis of reaction pathways, intermediates, and transition states.

Main Results:

  • The reaction favors carbene-insertion intermediates over direct abstraction.
  • Propynal (HCCCHO) is a key product via H- extrusion.

Related Experiment Videos

  • Formation of other products like C(2)H(3) and CO is possible through H-shifts and C-C bond cleavage.
  • An overall entrance barrier of 10.6 kcal/mol was calculated.

    • Conclusions:

    • The C(3)H+H(2)O reaction is important in postburning processes.
    • This reaction pathway contributes to the formation of interstellar propynal.
    • The findings provide insights for similar C(3)H reactions with other molecules.