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Study of reaction pathway and kinetics of Cl atom with HCOOH
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
2003-04-01
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
关键词[WOS]FORMIC-ACID ; CIS-HCOOH ; GAS-PHASE ; ROTAMER
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.
语种英语
WOS记录号WOS:000187533500008
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139239
专题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
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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.
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