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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Reaction dynamics of phenyl radicals (C6H5) with propylene (CH3CHCH2) and its deuterated isotopologues
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Reaction dynamics of phenyl radicals (C6H5) with propylene (CH3CHCH2) and its deuterated isotopologues

机译：苯基（C6H5）与丙烯（CH3CHCH2）及其氘代同位素的反应动力学

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摘要

The reactions between phenyl radicals (C6H5) and propylene (CH3CHCH2) together with its D6- and two D3-isotopologues were studied under single collision conditions using the crossed molecular beams technique. The chemical dynamics inferred from the center-of-mass translational and angular distributions suggests that the reactions are indirect and initiated by an addition of the phenyl radical to the (x-carbon atom (Cl carbon atom) of the propylene molecule at the =CH2 unit to form a radical intermediate (CH3CHCH2C6H5) on the doublet surface. Investigations with D6-propylene specified that only a deuterium atom was emitted; the phenyl group was found to stay intact. Studies with 1,1,2-D3- and 3,3,3-D3-propylene indicated that the initial collision complexes CH3CDCD2C6H5 (from 1,1,2-D3-propylene) and CD3CHCH2C6H5 (from 3,3,3-D3-propylene) eject both a hydrogen atom via rather loose exit transition states to form the D3-isotopomers of cis/trans-1-phenylpropene (CH3CHCHC6H5) (80-90%) and 3-phenylpropene (H2CCHCH2C6H5) (10-20%), respectively. Implications of these findings for the formation of polycyclic aromatic hydrocarbons (PAHs) and their precursors in combustion flames are discussed.
机译：在单个碰撞条件下，使用交叉分子束技术研究了苯基（C6H5）与丙烯（CH3CHCH2）以及其D6-和两个D3-异聚体之间的反应。从质心平移和角度分布推断出的化学动力学表明，该反应是间接的，并且是通过在= CH2处的丙烯分子的（x-碳原子（Cl碳原子））中添加苯基自由基而引发的用D6-丙烯进行的研究表明，仅发射氘原子;发现苯基保持完好;用1,1,2-D3-和3进行的研究表明，在D型丙烯表面形成自由基中间体（CH3CHCH2C6H5）。 3,3-D3-丙烯表明初始的碰撞配合物CH3CDCD2C6H5（来自1,1,2-D3-丙烯）和CD3CHCH2C6H5（来自3,3,3-D3-丙烯）通过相当宽松的出口跃迁同时发射氢原子分别形成顺式/反式-1-苯基丙烯（CH3CHCHC6H5）（80-90％）和3-苯基丙烯（H2CCHCH2C6H5）（10-20％）的D3异构体，这些发现对形成多环芳族化合物的意义讨论了燃烧火焰中的碳氢化合物（PAHs）及其前体。

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