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: Computational comparison of reactions of CS2 with CHX center dot- (X = F, Cl, and Br). Do F, Cl, and Br substitutions effect differently?
作者: Liang, Junxi1;  Su, Qiong1;  Zheng, Shijie1;  Yu, Jing2;  Geng, Zhiyuan3
关键词: Carbene radical anion ;  reaction mechanism ;  density functional theory
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2015-03-01
DOI: 10.1142/S0219633615500091
卷: 14, 期:2
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Calculations based on density functional theory (DFT) have been carried out for the gasphase ion-molecule reactions of CS2 with CHX center dot- (X = F, Cl, and Br) to investigate the effect of the halogen-substituent on the reaction mechanism. The doublet potential energy surfaces (PESs), involving two striking reaction patterns named by the middle-C attack and the end-S attack in terms of anion attack on the C and S atoms of CS2, have been explored and characterized in detail. Compared with the results of the end-S attack, reaction with the middle-C attack pattern displays more efficiency on PES. For a given reaction pattern, the reactions of CHCl center dot- and CHBr center dot- occur with similar efficiencies and reactivity trends. The CHF center dot- anion displays remarkably different reactivity, which is traced to its lower electron binding energy and the effect of the electronegative fluorine substituent. This is in good agreement with the experimental observation. According to the property of the product branching ratios in experiment, dynamical effect is used to evaluate the reason that the end-S attack with less energetically favorable obtained in our theoretical studies is comparable to the middle-C attack.
关键词[WOS]: GAS-PHASE REACTIONS ;  ELIMINATION-REACTIONS ;  RADICAL-ANIONS ;  NITROUS-OXIDE ;  CHEMISTRY ;  DENSITY ;  SULFUR ;  IONS ;  THERMOCHEMISTRY ;  REACTIVITY
语种: 英语
WOS记录号: WOS:000352913000002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146161
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.Northwest Univ Nationalities, Coll Chem Engn, Gansu Key Lab Environm Friendly Composites & Biom, Lanzhou 730030, Gansu, Peoples R China
2.Chinese Acad Sci, Inst Chem Phys, Lanzhou 730000, Peoples R China
3.Northwest Univ Nationalities, Coll Chem & Chem Engn, Gansu Key Lab Polymer Mat, Key Lab Ecoenvironm Related Polymer Mat,Minist Ed, Lanzhou 730030, Gansu, Peoples R China

Recommended Citation:
Liang, Junxi,Su, Qiong,Zheng, Shijie,et al. Computational comparison of reactions of CS2 with CHX center dot- (X = F, Cl, and Br). Do F, Cl, and Br substitutions effect differently?[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2015,14(2).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Liang, Junxi]'s Articles
 [Su, Qiong]'s Articles
 [Zheng, Shijie]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Liang, Junxi]‘s Articles
 [Su, Qiong]‘s Articles
 [Zheng, Shijie]‘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