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Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene
Hui Song; Xiu-yan Wang; Xue-ming Yang
关键词Reaction Dynamics Fluorine Atom Reaction Mechanism
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2006-08-27
DOI10.1360/cjcp2006.19(4).281.5
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
关键词[WOS]DENSITY-FUNCTIONAL THERMOCHEMISTRY ; TRANSITION-STATE THEORY ; CROSSED MOLECULAR-BEAM ; 193 NM ; F&C2H4 ; EXCHANGE ; POLYENES ; SPECTRA ; H&C2H4
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.
语种英语
WOS记录号WOS:000240385700001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140303
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Hui Song,Xiu-yan Wang,&Xue-ming Yang.(2006).Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene.CHINESE JOURNAL OF CHEMICAL PHYSICS,19(4),281-285.
MLA Hui Song,et al."Theoretical studies on the dynamics of the fluorine atom reaction with trans-1,3-butadiene".CHINESE JOURNAL OF CHEMICAL PHYSICS 19.4(2006):281-285.
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