A new insight of degradation reaction mechanism on desflurane radical with a catalyst of NO: A theoretical perspective
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- 作者：Hongjiang Rena ; b ; hjren@xawl.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Jing Songb ; Xiaojun Lib ; Yan Liuc
- 关键词：Desflurane radical ; Degradation reaction mechanism ; Rate constant
- 刊名：Chemical Physics Letters
- 出版年：2016
- 出版时间：1 August 2016
- 年：2016
- 卷：658
- 期：Complete
- 页码：168-175
- 全文大小：1442 K
文摘
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A degradation reaction mechanism of desflurane radical in the presence of NO were investigated firstly using DFT.
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Six connected reactions were found, which are Reaction 1, 2, 3, 4, 5 and 6 with the Gibbs barriers of 9.37, 13.74, 26.62, 0.99, 19.49 and 120.36 kJ/mol, respectively.
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The results show that Reaction 6 is a rate-determining one with the forward rate constant 1.89 × 10−28 cm3·molecule−1 s−1.