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题名: Study of reaction pathway and kinetics of Cl atom with HCOOH
作者: Yang, GH;  Zhang, X;  Zhang, HX;  Han, KL;  Sun, JC
关键词: HCOOH ;  HOCO radical ;  ab initio method ;  reaction pathway ;  rate constant
刊名: ACTA CHIMICA SINICA
发表日期: 2003-04-01
卷: 61, 期:4, 页:499-504
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: 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.
关键词[WOS]: FORMIC-ACID ;  CIS-HCOOH ;  GAS-PHASE ;  ROTAMER
语种: 英语
WOS记录号: WOS:000187533500008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139239
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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