Trapped Abstraction in the O((1)D) + CHD3 → OH + CD3 Reaction
Jiayue Yang1, Kejie Shao1, Dong Zhang1
1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
The Journal of Physical Chemistry Letters
|August 16, 2015
Summary
The reaction of oxygen atoms O((1)D) with methane was studied. Contrary to long-held beliefs, this reaction proceeds via a trapped abstraction mechanism, not direct insertion.
Area of Science:
- Chemical kinetics
- Reaction dynamics
- Atmospheric chemistry
Background:
- Polyatomic reaction dynamics, especially those involving complex formation, remain challenging to elucidate.
- The reaction of O((1)D) with methane has been considered a model system for direct insertion mechanisms.
Purpose of the Study:
- To investigate the reaction mechanism of O((1)D) + CHD3.
- To reconcile theoretical predictions with experimental observations for this prototypical reaction.
Main Methods:
- Combined theoretical calculations and experimental measurements.
- Detailed analysis of reaction pathways and intermediate complex formation.
Main Results:
- Achieved good agreement between theoretical and experimental data.
- Revealed that the O((1)D) + CHD3 reaction proceeds via a trapped abstraction mechanism.
- Challenged the long-standing assumption of a direct insertion mechanism.
Conclusions:
- The O((1)D) + CHD3 reaction mechanism is primarily trapped abstraction.
- This mechanism is likely applicable to similar reactions involving hydrocarbons and deep potential wells.
Keywords:
QCTcomplex-formingcrossed molecular beam ion imagingglobal PESpolyatomic reactionstrapped abstractionMore Related Videos
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