A theoretical study of the reaction of O(P-3) with isobutene
文献类型：期刊论文
| 作者 | Zhao, HM; Bian, WS; Liu, K |
| 刊名 | journal of physical chemistry a
 |
| 出版日期 | 2006-06-29 |
| 卷号 | 110期号:25页码:7858-7866 |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | potential-energy surfaces ; set model chemistry ; oxygen-atoms ; vinoxy radicals ; photochemistry ; olefins ; rearrangements ; photophysics ; biradicals ; mechanism |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000238446500016 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/139989]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100080, Peoples R China 2.Beihua Univ, Dept Chem, Jilin 132013, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Organ Chem, Dept Comp Chem & Cheminformat, Shanghai 200032, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, HM,Bian, WS,Liu, K. A theoretical study of the reaction of O(P-3) with isobutene[J]. journal of physical chemistry a,2006,110(25):7858-7866. |
| APA | Zhao, HM,Bian, WS,&Liu, K.(2006).A theoretical study of the reaction of O(P-3) with isobutene.journal of physical chemistry a,110(25),7858-7866. |
| MLA | Zhao, HM,et al."A theoretical study of the reaction of O(P-3) with isobutene".journal of physical chemistry a 110.25(2006):7858-7866. |
入库方式： OAI收割
来源：大连化学物理研究所
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