An Experimental and Theoretical Study on the Formation of 2?Methylnaphthalene (C_(11)H_(10)/C_(11)H_3D_7) in the Reactions of the Para- Tolyl (C_7H_7) and Para-Tolyl-d7 (C_7D_7) with Vinylacetylene (C_4H_4)

Dorian S. N. Parker; Beni B. Dangi; Ralf I. KaiserAdeel JamalMikhail N. RyazantsevKeiji MorokumaAndre? KorteWolfram Sander

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >An Experimental and Theoretical Study on the Formation of 2?Methylnaphthalene (C_(11)H_(10)/C_(11)H_3D_7) in the Reactions of the Para- Tolyl (C_7H_7) and Para-Tolyl-d7 (C_7D_7) with Vinylacetylene (C_4H_4)

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An Experimental and Theoretical Study on the Formation of 2?Methylnaphthalene (C_(11)H_(10)/C_(11)H_3D_7) in the Reactions of the Para- Tolyl (C_7H_7) and Para-Tolyl-d7 (C_7D_7) with Vinylacetylene (C_4H_4)

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We present for the very first time single collision experimental evidence that a methyl-substituted polycyclic aromatic hydrocarbon (PAH)2-methylnaphthalenecan be formed without an entrance barrier via indirect scattering dynamics through a bimolecular collision of two non-PAH reactants: the para-tolyl radical and vinylacetylene. Theory shows that this reaction is initiated by the addition of the para-tolyl radical to either the terminal acetylene carbon (C~4) or a vinyl carbon (C~1) leading eventually to two distinct radical intermediates. Importantly, addition at C1 was found to be barrierless via a van der Waals complex implying this mechanism can play a key role in forming methyl substituted PAHs in low temperature extreme environments such as the interstellar medium and hydrocarbonrich atmospheres of planets and their moons in the outer Solar System. Both reaction pathways involve a sequence of isomerizations via hydrogen transfer, ring closure, ring-opening and final hydrogen dissociation through tight exit transition states to form 2-methylnaphthalene in an overall exoergic process. Less favorable pathways leading to monocyclic products are also found. Our studies predict that reactions of substituted aromatic radicals can mechanistically deliver odd-numbered PAHs which are formed in significant quantities in the combustion of fossil fuels.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第15期|2709-2718|共10页
作者
Dorian S. N. Parker; Beni B. Dangi; Ralf I. KaiserAdeel JamalMikhail N. RyazantsevKeiji MorokumaAndre? KorteWolfram Sander;
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作者单位

Department of Chemistry, University of Hawaii at Manoa, Honolulu, Hawaii 96822, United States;

Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States;

Faculty of Chemistry and Biochemistry, Ruhr Universita?t Bochum, Universita?tsstra?e 150, 44801 Bochum, Germany;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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Formation; Experimental; Theoretical Study;

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An Experimental and Theoretical Study on the Formation of 2?Methylnaphthalene (C_(11)H_(10)/C_(11)H_3D_7) in the Reactions of the Para- Tolyl (C_7H_7) and Para-Tolyl-d7 (C_7D_7) with Vinylacetylene (C_4H_4)

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