Study of reaction pathway and kinetics of Cl atom with HCOOH
文献类型：期刊论文
| 作者 | Yang, GH; Zhang, X; Zhang, HX; Han, KL; Sun, JC |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2003-04-01 |
| 卷号 | 61期号:4页码:499-504 |
| 关键词 | HCOOH HOCO radical ab initio method reaction pathway rate constant |
| 英文摘要 | at the g2 // ump2/6-311 + g** level, the reaction pathway of cl with hcooh oxidation reaction was discussed in this paper. the dominant initial step is cl atom attacking h on c in trans-formic acid through a barrier hight of 16.7 kj/mol to form cis-hoco radical r1a. two multi-step pathways are related to a secondary reaction of cis-hoco radical converting to trans-hococl by another cl atom through the secondary reaction of r1a(1) and r1a(2), then trans-hococl can dissociate to the final product co(2). for r1a(1) or r1a(2) channel, the adduct forming step has no barrier but the cis to trans conversion step has a small barrier. the final step of dissociation of trans-hococl needs high activation energy of 131.0 kj/mol at the g2 // ump2/6-311 + g** level. the calculated tst rate constants of the initial h-abstraction step are in good agreement with the experimental result. the h-abstraction reaction of formic acid dimer with cl atom was also considered. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | formic-acid ; cis-hcooh ; gas-phase ; rotamer |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000187533500008 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139239]  |
| 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.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React dynam, Dalian 116023, Peoples R China 3.Harbin Univ Sci & Technol, Inst Chem & Environm Engn, Harbin 150080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, GH,Zhang, X,Zhang, HX,et al. Study of reaction pathway and kinetics of Cl atom with HCOOH[J]. acta chimica sinica,2003,61(4):499-504. |
| APA | Yang, GH,Zhang, X,Zhang, HX,Han, KL,&Sun, JC.(2003).Study of reaction pathway and kinetics of Cl atom with HCOOH.acta chimica sinica,61(4),499-504. |
| MLA | Yang, GH,et al."Study of reaction pathway and kinetics of Cl atom with HCOOH".acta chimica sinica 61.4(2003):499-504. |
入库方式： OAI收割
来源：大连化学物理研究所
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