Quantum chemical investigation of the reaction of O(3𝑃2) with certain hydrocarbon radicals

Journal of Chemical Sciences

N Sathyamurthy2²  Brijesh Kumar Mishra²  Ashutosh Gupta¹  R P Singh¹  V B Singh¹ 

[1] Department of Chemistry, Udai Pratap Autonomous College, Varanasi 221 005$$;Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016$$

关键词: Methyl radical;    ethyl radical;    propyl radical;    triplet oxygen.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

The reaction of ground-state atomic oxygen [O(3𝑃2)] with methyl, ethyl, 𝑛-propyl and isopropyl radicals has been studied using the density functional method and the complete basis set model. The energies of the reactants, products, reaction intermediates and various transition states as well as the reaction enthalpies have been computed. The possible product channels and the reaction pathways are identified in each case. In the case of methyl radical the minimum energy reaction pathway leads to the products CO + H2 + H. In the case of ethyl radical the most facile pathway leads to the products, methanal + CH3 radical. For propyl radical (𝑛- and iso-), the minimum energy reaction pathway would lead to the channel containing ethanal + methyl radical.

【 授权许可】

Unknown