An ab initio and density functional theory study on the mechanism for the reaction of OH with 2-ethylfuran

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• 作者：Weichao Zhang ; Changjun Feng ; Benni Du and Lailong Mu
• 关键词：2 ; ethylfuran ; OH radicals ; Reaction mechanism ; G3MP2 ; G3MP2B3
• 刊名：Structural Chemistry
• 出版年：2009
• 出版时间：June, 2009
• 年：2009
• 卷：20
• 期：3
• 页码：525-532
• 全文大小：382.4 KB

文摘

The mechanism of the reaction of OH + 2-ethylfuran has been investigated using the G3MP2 and G3MP2B3 levels of theory. The geometric parameters of all species involved in the reaction have been optimized at the MP2 and B3LYP levels of theory with 6-311G(d,p) basis set. The overall profile of doublet potential energy surface (PES) for the OH + 2-ethylfuran reaction has been constructed using the G3MP2 and G3MP2B3 methods. The results show that the addition-elimination mechanism dominates the OH + 2-ethylfuran reaction and the major products are CH₃CH₂C(OH)CHCHCHOH (P8) and CH₃CH₂COCHCHCHOH (P6).