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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Formation of the 2,4-pentadiynyl-1 radical (H2CCCCCH, (XB1)-B-2) in the crossed beams reaction of dicarbon molecules with methylacetylene
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Formation of the 2,4-pentadiynyl-1 radical (H2CCCCCH, (XB1)-B-2) in the crossed beams reaction of dicarbon molecules with methylacetylene

机译：在二碳分子与甲基乙炔的交叉束反应中形成2,4-戊二炔基-1（H2CCCCCH，（XB1）-B-2）

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摘要

The chemical dynamics to synthesize the 2,4-pentadiynyl-1 radical, HCCCCCH2(X2B1), via the neutral-neutral reaction of dicarbon with methylacetylene, was examined in a crossed molecular beams experiment at a collision energy of 37.6 kJ mol(-1). The laboratory angular distribution and time-of-flight spectra of the 2,4-pentadiynyl(-1) radical and its fragmentation patterns were recorded at m/z = 63-60 and m/z = 51-48. Our findings suggest that the reaction dynamics are indirect and dictated by an initial attack of the dicarbon molecule to the pi electron density of the methylacetylene molecule to form cyclic collision complexes. The latter ultimately rearranged via ring opening to methyldiacetylene, CH3-C C-C C-H. This structure decomposed via atomic hydrogen emission to the 2,4-pentadiynyl(-1) radical; here, the hydrogen atom was found to be emitted almost parallel to the total angular momentum as suggested by the experimentally observed sideways scattering. The overall reaction was strongly exoergic by 182 (10 kJ mol(-1). The identification of the resonance-stabilized free 2,4-pentadiynyl(-1) radical represents a solid background for the title reaction to be included into more refined reaction networks modeling the chemistry of circumstellar envelopes and also of sooting combustion flames.
机译：通过二碳与甲基乙炔的中性-中性反应，在碰撞能量为37.6 kJ mol（-1）的条件下，研究了通过二碳与甲基乙炔的中性反应合成2,4-戊二炔基-1自由基HCCCCCH2（X2B1）的化学动力学。 ）。 2,4-戊二炔基（-1）自由基的实验室角分布和飞行时间谱及其碎片化模式记录为m / z = 63-60和m / z = 51-48。我们的发现表明，反应动力学是间接的，由二碳分子对甲基乙炔分子的pi电子密度的初始攻击决定，以形成环状碰撞配合物。后者最终通过开环重排成甲基二乙炔CH3-C C-C C-H。该结构通过原子氢发射分解为2,4-戊二炔基（-1）自由基;在这里，发现氢原子几乎平行于总角动量发射，如实验观察到的侧向散射所暗示的那样。整个反应在182（10 kJ mol（-1）时强烈放热。共振稳定的游离2,4-戊二炔基（-1）自由基的鉴定为标题反应包含在更精细的反应中提供了坚实的背景网络模拟了星际包膜的化学反应以及烟尘的燃烧。

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