ICCAS OpenIR
THEORETICAL STUDY ON THE SELF-REACTION MECHANISM OF CH2ClO2 RADICALS
Wei, Wen-Mei1; Zheng, Ren-Hui2; Tian, Yan3; Gu, Zhi-Hong1; Xie, Yong-Yan1
2009-02-01
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
ISSN0219-6336
Volume8Issue:1Pages:119-142
AbstractThe complex potential energy surface for the self-reaction of CH2ClO2 radicals, including 12 intermediates, 33 interconversion transition states, and 21 major dissociation products, was theoretically probed at the CCSD(T)/cc-pVDZ//B3LYP/6-311G(2d,2p) level of theory. The geometries and relative energies for various stationary points were determined. Based on the calculated CCSD(T)/cc-pVDZ potential energy surface, the possible mechanism for the studied system was proposed. It is shown that the most feasible channels are those leading to 2(2)CH(2)ClO + O-3(2), (CH2ClO)-C-2 + (HO2)-H-2 + CHClO, (CH2ClO)-C-2 + HCl + (CH)-C-2(O)O-2, (CH2ClO)-C-2 + O-3(2) + Cl-2 + CH2O, and p,s,o-CH2ClOOOCl + CH2O with the energy barriers of 5.6, 11.8, 12.4, 12.4, and 13.5 kcal/mol, respectively. Their mechanisms are that CH2ClO2 and CH2ClO2 form a tetroxide intermediate first, then the intermediate dissociates to yield the productions or through multi-steps reactions to produce the final products.
KeywordSelf-reaction Ch2clo2 Potential Energy Surface Reaction Mechanism Theoretical Study
Indexed BySCI
Language英语
WOS IDWOS:000265828200008
PublisherWORLD SCIENTIFIC PUBL CO PTE LTD
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66154
Collection中国科学院化学研究所
Corresponding AuthorWei, Wen-Mei
Affiliation1.Anhui Med Univ, Coll Basic Med, Dept Chem, Hefei 230032, Anhui, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
3.Anhui Agr Univ, Sch Sci, Hefei 230036, Anhui, Peoples R China
Recommended Citation
GB/T 7714
Wei, Wen-Mei,Zheng, Ren-Hui,Tian, Yan,et al. THEORETICAL STUDY ON THE SELF-REACTION MECHANISM OF CH2ClO2 RADICALS[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2009,8(1):119-142.
APA Wei, Wen-Mei,Zheng, Ren-Hui,Tian, Yan,Gu, Zhi-Hong,&Xie, Yong-Yan.(2009).THEORETICAL STUDY ON THE SELF-REACTION MECHANISM OF CH2ClO2 RADICALS.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,8(1),119-142.
MLA Wei, Wen-Mei,et al."THEORETICAL STUDY ON THE SELF-REACTION MECHANISM OF CH2ClO2 RADICALS".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 8.1(2009):119-142.
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