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: Ab initio and RRKM calculations of o-benzyne pyrolysis
作者: Deng, WQ;  Han, KL;  Zhan, JP;  He, GZ
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 1998-05-15
卷: 288, 期:1, 页:33-36
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Recently, a new mechanism has been provided in the phenyl pyrolysis, that is, the phenyl dissociation favours the benzyne channel by losing an H atom [H. Wang, M. Frenklach, J. Phys. Chem., 98 (1994) 11465]. In this Letter, the dissociation of o-benzyne has been investigated by means of ab initio theory. The geometries and structures of o-benzyne with its pyrolysis products C4H2, C2H2 and also the transition state were optimized at the UHF/6-31G* level. The single point energies were refined by B3LYP/6-31G* calculations. The unimolecular rate constants for o-benzyne pyrolysis in different pressures were calculated by the Rice-Ramsperger-Kassel-Marcus (RRKM) method. (C) 1998 Elsevier Science B.V. All rights reserved.
关键词[WOS]: SHOCK-WAVES ;  H-ATOMS ;  CHLOROBENZENE ;  BENZENE-D6 ;  RADICALS
语种: 英语
WOS记录号: WOS:000073721800006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142830
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Deng, WQ,Han, KL,Zhan, JP,et al. Ab initio and RRKM calculations of o-benzyne pyrolysis[J]. CHEMICAL PHYSICS LETTERS,1998,288(1):33-36.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Deng, WQ]'s Articles
 [Han, KL]'s Articles
 [Zhan, JP]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Deng, WQ]‘s Articles
 [Han, KL]‘s Articles
 [Zhan, JP]‘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