中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: A theoretical study on the reaction mechanisms of O(3P)+1-butene
作者: Zhao, Hongmei1;  Pan, Lu1, 2;  Bian, Wensheng1
关键词: hydrocarbon combustion ;  site selectivity ;  minimum energy crossing point ;  butenol
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2012-02-05
DOI: 10.1002/qua.23078
卷: 112, 期:3, 页:858-872
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: The reaction of O(3P) with 1-butene (CH3CH2CH?CH2) are examined by applying the UMP2 and G3 methods. The minimum energy crossing points (MECPs) between the singlet and triplet potential energy surfaces are located using the Newton-Lagrange method, and it is shown that the MECPs play a key role in the reaction mechanisms. The complex reaction mechanisms are revealed for both adiabatic and nonadiabatic reaction channels, and the observations in several recent experiments can be rationalized based upon the present calculations. The calculational results indicate that the site selectivity of the addition of O(3P) to either carbon atom of the double bond of 1-butene is not remarkable. In addition, the formation mechanisms of butenols are discussed. The butenols can be created not only by the keto-enol tautomerization, but also by the rearrangement and decomposition reaction involving the epoxy compound. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
关键词[WOS]: LOWEST ENERGY POINT ;  BRANCHING RATIOS ;  OXYGEN-ATOMS ;  O(P-3) ;  OLEFINS ;  ALKENES ;  DYNAMICS ;  SURFACES ;  CHANNELS ;  VINOXY
语种: 英语
WOS记录号: WOS:000298596800023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143032
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Zhao, Hongmei,Pan, Lu,Bian, Wensheng. A theoretical study on the reaction mechanisms of O(3P)+1-butene[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2012,112(3):858-872.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhao, Hongmei]'s Articles
 [Pan, Lu]'s Articles
 [Bian, Wensheng]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhao, Hongmei]‘s Articles
 [Pan, Lu]‘s Articles
 [Bian, Wensheng]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace