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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Role of water complexes in the reaction of propionaldehyde with OH radicals
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Role of water complexes in the reaction of propionaldehyde with OH radicals

机译：水络合物在丙醛与OH自由基反应中的作用

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摘要

There has been considerable debate and speculation about the role of weakly bound complexes in radical-molecule reactions in the gas phase, especially in atmospheric chemistry. Among the significant number of potentially important molecular aggregates in chemical reactions, water complexes are of particular interest. Beyond the well-known energy transfer role of water in complex-forming reactions, it has been shown that water may also have a catalytic effect on the kinetics of radical-molecule reactions because of reduced reaction barrier heights for the complexes. Here we report studies of the reaction of OH radicals and propionaldehyde in the presence and absence of water vapor between 300 and 60 K in Laval nozzle expansions. Water accelerates the overall reaction at low temperatures but much less pronounced than for the reaction of OH with acetaldehyde reported recently. Quantum chemical calculations help us to understand this behavior, which can be rationalized in terms of the stability of intermediate reaction complexes and the effect of water aggregation on the barrier separating prereactive complexes and products.
机译：关于弱结合配合物在气相自由基分子反应中的作用，尤其是在大气化学中，已经有相当多的争论和推测。在化学反应中大量潜在重要的分子聚集体中，水络合物特别受关注。除了众所周知的水在络合物形成反应中的能量转移作用外，还表明水还可能由于降低了络合物的反应势垒高度而对自由基分子反应的动力学产生催化作用。在这里，我们报告了在拉瓦尔喷嘴扩展中存在和不存在300至60 K的水蒸气的情况下OH自由基与丙醛反应的研究。水在低温下加速了整个反应，但远不如最近报道的OH与乙醛的反应明显。量子化学计算有助于我们理解这种行为，可以根据中间反应复合物的稳定性以及水聚集对分离反应前复合物和产物的屏障的影响来合理化。

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