Theoretical studies of isomerization barriers of 2-pentoxy radical and its products

Ching Yeh Lin, Jia Jen Ho*


研究成果: 雜誌貢獻期刊論文同行評審

1 引文 斯高帕斯(Scopus)


This article deals with the calculation of isomerization reaction of 2-pentoxy radical via its possible processes to form the stable products by density functional theory. We studied the intramolecular hydrogen transfers from the five carbon positions to the oxygen atom of 2-pentoxy and then followed by successive transfers from the unstable hydroxy radical to the final stable one. There are five paths of hydrogen transfer discussed, which include the transition structures of pseudo three-, four-, five-, and six-membered rings. The results indicated that the rate constant of the process via six-membered ring transition state calculated at the B3LYP/6-311++G** level was close to the experimental value and it had the lowest calculated energy barrier among all, 8.63 kcal/mol. We also studied the isomerization barriers of the first-stage product to form the most stable conformation via possible paths. The calculated lowest barrier was 18.41 kcal/mol via a five-membered ring process.

頁(從 - 到)461-466
期刊International Journal of Quantum Chemistry
發行號3 SPEC
出版狀態已發佈 - 2003 1月 20

ASJC Scopus subject areas

  • 原子與分子物理與光學
  • 凝聚態物理學
  • 物理與理論化學


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