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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A theoretical study of the reaction of O(P-3) with isobutene
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A theoretical study of the reaction of O(P-3) with isobutene

机译：O（P-3）与异丁烯反应的理论研究

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摘要

The reaction of O(P-3) with isobutene ((CH3)(2)C=CH2) is investigated using the unrestricted second-order Mlller-Plesset perturbation (UMP2) and complete basis set CBS-4M level methods. The minimum energy crossing point ( MECP) between the singlet and triplet potential energy surfaces is located using the Newton-Lagrange method, and it is shown that the MECP plays a key role. The calculational results indicate that the site selectivity of the addition of O(P-3) to either carbon atom of the double bond of isobutene is weak, and the major product channels are CH2C(O)CH3 + CH3, cis-/trans-CH3CHCHO + CH3, (CH3)(2)CCO + H-2, and CH3C(CH2)(2) + OH, among which (CH3)(2)CCO + H-2 is predicted to be the energetically most favorable one. The complex multichannel reaction mechanisms are revealed, and the observations in several recent experiments could be rationalized on the basis of the present calculations. The formation mechanisms of butenols are also discussed.
机译：O（P-3）与异丁烯（（CH3）（2）C = CH2）的反应是使用无限制的二阶Mlller-Plesset扰动（UMP2）和完整的基础CBS-4M级方法研究的。利用牛顿-拉格朗日法确定单线态和三线态势能面之间的最小能量交叉点（MECP），这表明MECP发挥了关键作用。计算结果表明，向异丁烯双键任一碳原子上添加O（P-3）的位点选择性较弱，主要产物通道为CH2C（O）CH3 + CH3，顺-/反- CH3CHCHO + CH3，（CH3）（2）CCO + H-2和CH3C（CH2）（2）+ OH，其中（CH3）（2）CCO + H-2被认为是能量上最有利的一种。揭示了复杂的多通道反应机理，并且在当前计算的基础上，可以合理化最近几个实验中的观察结果。还讨论了丁烯醇的形成机理。

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