Ab initio molecular orbital theory has been used to study the mechanism of the formation of C,H, ' from the reaction of CH,+ with acetylene. The highest level geometry optimizations and frequencies were computed at MP2-FC/6-31G\* \* ; single point energies of all the critical structures were compute
The formation of C3H3 (propynyl) radicals in the reaction of CH2(1A1) with acetylene
β Scribed by Carlos E. Canosa-Mas; Mark Ellis; H. Monty Frey; Robin Walsh
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 350 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0538-8066
No coin nor oath required. For personal study only.
β¦ Synopsis
Results obtained from the photolysis of ketene with acetylene strongly support the formation of C,H, radicals in the title reaction. Stationary state studies are interpreted in terms of the reaction C,H: 5 C,H, + H with a rate constant (log8 s '1 which is compared to RRKM predictions. In pulsed laser induced decomposition experiments, recombination products involving C,H, have been detected (some for the first time) and their formation modeled using step (3) with the same rate constant.
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