On the formation of resonantly stabilized C5H3 radicals - A crossed beam and ab initio study of the reaction of ground state carbon atoms with vinylacetylene

Parker D.S.N.; Zhang F.; Kim Y.S.; Kaiser R.I.; Mebel A.M.

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On the formation of resonantly stabilized C5H3 radicals - A crossed beam and ab initio study of the reaction of ground state carbon atoms with vinylacetylene

机译：关于共振稳定的C5H3自由基的形成-交叉束和从头开始研究基态碳原子与乙烯基乙炔的反应

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The formation of polycyclic aromatic hydrocarbons in combustion environments is linked to resonance stabilized free radicals. Here, we investigated the reaction dynamics of ground state carbon atoms, C(3Pj), with vinylacetylene at two collision energies of 18.8 kJ mol-1 and 26.4 kJ mol-1 employing the crossed molecular beam technique leading to two resonantly stabilized free radicals. The reaction was found to be governed by indirect scattering dynamics and to proceed without an entrance barrier through a long-lived collision complex to reach the products, n-and i-C5H3 isomers via tight exit transition states. The reaction pathway taken is dependent on whether the carbon atom attacks the π electron density of the double or triple bond, both routes have been compared to the reactions of atomic carbon with ethylene and acetylene. Electronic structure/statistical theory calculations determined the product branching ratio to be 2:3 between the n-and i-C5H3 isomers.

机译：在燃烧环境中多环芳烃的形成与共振稳定的自由基有关。在这里，我们研究了利用交叉分子束技术导致两个共振稳定的自由基时，基态碳原子C（3Pj）与乙烯基乙炔在两个碰撞能量分别为18.8 kJ mol-1和26.4 kJ mol-1时的反应动力学。发现该反应受间接散射动力学控制，并且在没有入口障碍的情况下通过长寿命的碰撞配合物进行，以通过紧密的出口过渡态到达产物，n-和i-C5H3异构体。所采用的反应途径取决于碳原子是否攻击双键或三键的π电子密度，这两种途径都已与原子碳与乙烯和乙炔的反应进行了比较。电子结构/统计理论计算确定n-和i-C5H3异构体之间的产物支化比为2：3。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第5期|共9页
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Parker D.S.N.; Zhang F.; Kim Y.S.; Kaiser R.I.; Mebel A.M.;
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1. On the formation of resonantly stabilized C5H3 radicals - A crossed beam and ab initio study of the reaction of ground state carbon atoms with vinylacetylene [J] . Parker D.S.N., Zhang F., Kim Y.S., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第5期

机译：关于共振稳定的C5H3自由基的形成-交叉束和从头开始研究基态碳原子与乙烯基乙炔的反应
2. A crossed molecular beams and Ab initio study on the formation of C _6H_3 radicals. an interface between resonantly stabilized and aromatic radicals [J] . Kaiser R.I., Goswami M., Maksyutenko P., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第37期

机译：交叉的分子束和从头算研究C _6H_3自由基的形成。共振稳定基团与芳族基团之间的界面
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机译：交叉束和从头算相研究二碳分子（C_2; X〜1Σ_g+ / a〜3Π_u）与丙烯（C_3H_6; X〜1A'）的气相反应：共振稳定自由基1和3的鉴定？乙烯基炔丙基
4. Predictions of Rate Constants for Hydrogen Abstraction Reactions by Resonantly-Stabilized Free Radicals [C] . Kun Wang, Stephanie M. Villano, Anthony M. Dean ACS National Meeting Exhibition . 2014

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5. Ab initio quantum chemical studies on neutral-radical reactions of ethynyl (C2H) and cyano (CN) with unsaturated hydrocarbons. [D] . Jamal, Adeel. 2012

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7. Ab Initio Study of C4H3 Potential Energy Surface and Reaction of Ground-State Carbon Atom with Propargyl Radical [O] . 2000

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On the formation of resonantly stabilized C5H3 radicals - A crossed beam and ab initio study of the reaction of ground state carbon atoms with vinylacetylene

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