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题名: Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene
作者: Hui Song;  Xiu-yan Wang;  Xue-ming Yang
关键词: reaction dynamics ;  fluorine atom ;  reaction mechanism
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-08-27
DOI: 10.1360/cjcp2006.19(4).281.5
卷: 19, 期:4, 页:281-285
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Theoretical studies of F atom reaction with trans-1,3-butadiene were carried out at the CCSD(T)/6-311G(d,p)/B3LYP/6-311G(d,p) levels. Energies and structures for all reactants, products and transition states were determined. Two reaction pathways involving the formation of the complexes CH2CHCHFCH2 and CH2CHCHCH2F were found in this reaction. Theoretical results suggest that the H atom channel observed in previous crossed beam experiment occurs likely via these two long-lived complex formation pathways. For the complex CH2CHCHFCH2 pathway, another reaction channel (C2H3+C2H3F) is also accessible. Relative importance of the C2H3+C2H3F channel versus the H formation channel via the same reaction pathway has also been estimated, suggesting that it would be difficult to observe the C2H3+C2H3F channel in a crossed molecular beam experiment. Theoretical analysis also shows that the HF formation proceeds via direct abstraction mechanisms, though it is likely a minor process in this reaction.
关键词[WOS]: DENSITY-FUNCTIONAL THERMOCHEMISTRY ;  TRANSITION-STATE THEORY ;  CROSSED MOLECULAR-BEAM ;  193 NM ;  F&C2H4 ;  EXCHANGE ;  POLYENES ;  SPECTRA ;  H&C2H4
语种: 英语
WOS记录号: WOS:000240385700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140303
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

Recommended Citation:
Hui Song,Xiu-yan Wang,Xue-ming Yang. Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2006,19(4):281-285.
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