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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >How do the structures of polyatomic molecules affect their reaction dynamics?
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How do the structures of polyatomic molecules affect their reaction dynamics?

机译：多原子分子的结构如何影响其反应动力学？

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摘要

The reactions of Cl atoms with three organic ethers, dimethyl ether (CH3OCH3), oxirane (c-C2H2O) and oxetane (c-C3H6O) provide an opportunity to study the effects of different molecular structural motifs on the chemical dynamics. The rotational excitation of the nascent HCl reaction product has been measured for all three reactions, and the results are compared with direct dynamics trajectory calculations that allow mechanisms to be visualized with the aid of trajectory animations. Reaction of oxirane, a strained, three-membered ring compound, gives rise to HCl that is markedly rotationally cooler (T-rot = 168 7 K) than the products of the two other reactions (T-rot = 418 +/- 25 K for Cl + dimethyl ether and 399 +/- 23 K for Cl + oxetane). Possible reasons are discussed in terms of the reorientational dynamics of the polar HCl and organic radical products in the post-transition state regions of the reaction potential energy surfaces.
机译：Cl原子与三种有机醚，二甲醚（CH3OCH3），环氧乙烷（c-C2H2O）和氧杂环丁烷（c-C3H6O）的反应为研究不同分子结构基序对化学动力学的影响提供了机会。已针对所有三个反应测量了新生的HCl反应产物的旋转激发，并将结果与​​直接动力学轨迹计算进行了比较，从而可以借助轨迹动画直观地显示机理。环氧乙烷（一种应变的三元环化合物）反应生成的HCl比其他两个反应的产物（T-rot = 418 +/- 25 K）旋转冷却（T-rot = 168 7 K） Cl +二甲醚为399 +/- 23 K（Cl +氧杂环丁烷）。根据反应势能表面的过渡后态区域中极性HCl和有机自由基产物的重新定向动力学，讨论了可能的原因。

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