Study of reaction pathway and kinetics of Cl atom with HCOOH
Yang, GH; Zhang, X; Zhang, HX; Han, KL; Sun, JC
KeywordHcooh Hoco Radical Ab Initio Method Reaction Pathway Rate Constant
Indexed BySCI
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
AbstractAt 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 IDWOS:000187533500008
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Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.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
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.
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