Computational comparison of reactions of CS2 with CHX center dot- (X = F, Cl, and Br). Do F, Cl, and Br substitutions effect differently?
文献类型：期刊论文
| 作者 | Liang, Junxi1; Su, Qiong1; Zheng, Shijie1; Yu, Jing2; Geng, Zhiyuan3 |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2015-03-01 |
| 卷号 | 14期号:2 |
| 关键词 | Carbene radical anion reaction mechanism density functional theory |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | gas-phase reactions ; elimination-reactions ; radical-anions ; nitrous-oxide ; chemistry ; density ; sulfur ; ions ; thermochemistry ; reactivity |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000352913000002 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146161]  |
| 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.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 |
| 推荐引用方式 GB/T 7714 | 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). |
| APA | Liang, Junxi,Su, Qiong,Zheng, Shijie,Yu, Jing,&Geng, Zhiyuan.(2015).Computational comparison of reactions of CS2 with CHX center dot- (X = F, Cl, and Br). Do F, Cl, and Br substitutions effect differently?.journal of theoretical & computational chemistry,14(2). |
| MLA | Liang, Junxi,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?".journal of theoretical & computational chemistry 14.2(2015). |
入库方式： OAI收割
来源：大连化学物理研究所
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