引用本文:
Bo Zhen CHEN, Ming Bao HUANG. The CH3OH+Cl Hydrogen Abstraction Reactions:An ab initio Study[J]. Chinese Chemical Letters,
2001, 12(8): 727-730.
Citation: Bo Zhen CHEN, Ming Bao HUANG. The CH3OH+Cl Hydrogen Abstraction Reactions:An ab initio Study[J]. Chinese Chemical Letters, 2001, 12(8): 727-730.
Citation: Bo Zhen CHEN, Ming Bao HUANG. The CH3OH+Cl Hydrogen Abstraction Reactions:An ab initio Study[J]. Chinese Chemical Letters, 2001, 12(8): 727-730.
The CH3OH+Cl Hydrogen Abstraction Reactions:An ab initio Study
摘要:
The two channels of the CH3OH+Cl hydrogen abstraction reaction, leading to the final products CH2OH+HCl (i) and CH3O+HCl (ii), have been studied by performing ab initio MP2 calculations with the triplet split-valence polarization basis sets. For each of the two channels the following simple reaction path is predicted:reactants → transition state → intermediate → products. The previously reported complicated paths2 calculated without using the IRC technique are criticized. Our calculations indicate that channel (i) is exothermic and has a negligible energy barrier while channel (ii) is endothermic and has a substantial energy barrier. These results imply that channel (i) is favorable, which is in line with experiment.
English
The CH3OH+Cl Hydrogen Abstraction Reactions:An ab initio Study
Abstract:
The two channels of the CH3OH+Cl hydrogen abstraction reaction, leading to the final products CH2OH+HCl (i) and CH3O+HCl (ii), have been studied by performing ab initio MP2 calculations with the triplet split-valence polarization basis sets. For each of the two channels the following simple reaction path is predicted:reactants → transition state → intermediate → products. The previously reported complicated paths2 calculated without using the IRC technique are criticized. Our calculations indicate that channel (i) is exothermic and has a negligible energy barrier while channel (ii) is endothermic and has a substantial energy barrier. These results imply that channel (i) is favorable, which is in line with experiment.
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Key words:
- Abstraction reaction
- / ab initio calculation
- / IRC.
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