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题名: Theoretical studies on the reactions of formaldehyde with OH and OH-
作者: Zhao, Yuchao;  Wang, Bingxing;  Li, Haiyang;  Wang, Li
通讯作者: 王利
关键词: formaldehyde ;  hydroxyl ;  hydrogen abstraction ;  H-2 molecule elimination
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2007-09-30
DOI: 10.1016/j.theochem.2007.05.018
卷: 818, 期:1-3, 页:155-161
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The titled reactions are theoretically studied at NIP4 (SDTQ) level with 6-311 ++G(3df,3pd) basis set. All the possible reaction channels are considered for the first time. The most favorable reaction path in H2CO + OH is the channel of producing H2O, which is exo-thermic by -32.02 kcal/mol, in well agreement with reported experimental result. For H2CO + OH-, the most favorable reaction channel is for H-2 molecule formation through several paths. The reaction channels for producing H-2 molecule in the titled systems are proposed for the first time. H atom formation in H2CO + OH and hydrogen symmetric transition in H2CO + OH is also evaluated at higher theory level than literatures. (c) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: HYDROGEN-ATOM ABSTRACTION ;  GAS-PHASE ;  NUCLEOPHILIC-ADDITION ;  PERTURBATION-THEORY ;  FLASH-PHOTOLYSIS ;  RATE-CONSTANT ;  MECHANISM ;  ENERGY ;  H3O ;  PHOTOOXIDATION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000249706700020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99201
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing, Peoples R China

Recommended Citation:
Zhao, Yuchao,Wang, Bingxing,Li, Haiyang,et al. Theoretical studies on the reactions of formaldehyde with OH and OH-[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2007,818(1-3):155-161.
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