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Gas-Phase Synthesis of the Elusive Cyclooctatetraenyl Radical (C8H7) via Triplet Aromatic Cyclooctatetraene (C8H8) and Non-Aromatic Cyclooctatriene (C8H8) Intermediates
Angewandte Chemie International Edition ( IF 16.6 ) Pub Date : 2017-09-22 06:26:40 , DOI: 10.1002/anie.201706861
Michael Lucas 1 , Aaron M. Thomas 1 , Long Zhao 1 , Ralf I. Kaiser 1 , Gap-Sue Kim 2 , Alexander M. Mebel 3, 4
Affiliation  

Carbon eight-ed: Gas-phase reaction of ground-state carbon atoms and cycloheptatriene (C7H8) under single-collision conditions leads to the production of the 1,2,4,7-cyclooctatetraenyl radical (C8H7). Ab initio electronic structure calculation show the reaction proceeds via exotic triplet C8H8 reaction intermediates: the non-aromatic 2,4,6-cyclooctatriene and the aromatic 1,3,5,7-cyclooctatetraene. Picture shows the flux contour map of the reaction.

中文翻译:

通过三重芳环辛八烯(C8H8)和非芳族环辛三烯(C8H8)中间体气相合成难以捉摸的环辛八烯基自由基(C8H7)

八位碳原子:基态碳原子与环庚三烯(C 7 H 8)在单碰撞条件下的气相反应导致生成1,2,4,7-环辛酸酯基(C 8 H 7) 。从头算电子结构计算表明,该反应通过异乎寻常的三重态C 8 H 8反应中间体进行:非芳族2,4,6-环辛三烯和芳族1,3,5,7-环辛三烯。图片显示了反应的通量轮廓图。
更新日期:2017-09-23
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