Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Université Lille 1, Villeneuve d'Ascq Cedex 59655, France.
J Phys Chem A. 2011 Aug 18;115(32):8983-9. doi: 10.1021/jp202052h. Epub 2011 Jul 27.
A concerted hydrogen atom transfer mechanism has been elucidated for the isomerization of trans-HCOH to H(2)CO using a variety of ab initio and density functional theory methods. This work places specific emphasis on the role water molecules can play as a catalyst for this reaction and the mechanism by which this is achieved. This is of particular importance in the context of molecular ices in the interstellar medium because the presence of water in this reaction reduces the activation energy by at least 80%, which is accompanied by a significant enhancement of the reaction rate, at ≤300 K.
使用各种从头算和密度泛函理论方法，阐明了反式 HCOH 异构化为 H(2)CO 的协同氢原子转移机制。这项工作特别强调了水分子在该反应中作为催化剂的作用以及实现这种作用的机制。这在星际介质中分子冰的背景下尤为重要，因为在该反应中存在水会使活化能至少降低 80%，同时还会显著提高反应速率，在 ≤300 K 时。
