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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Base-Catalyzed Hydrogen/Deuterium Exchange between Water and Acetonitrile in Anionic Water Clusters
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Base-Catalyzed Hydrogen/Deuterium Exchange between Water and Acetonitrile in Anionic Water Clusters

机译：阴离子水团簇中水与乙腈之间的碱催化氢/氘交换

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摘要

An H/D-exchange reaction involving the methyl group of acetonitrile is observed in the small anionic water cluster OH~-(CD_3CN)(H_2O)_2.In this cluster,a randomization of H and D atoms takes place,and in subsequent collisions with CD_3CN,the potentially partially deuterated acetonitrile is replaced by the fully deuterated species.In sequential collisions,fully deuterated clusters OD~-(CD_3CN)(D_2O)_2 are obtained as final products.The H/D-exchange does not occur in OH~-(CD_3CN)(H_2O)_3 or larger clusters.Density functional calculations show that in these larger species,the OH" no longer directly attacks the methyl group,and the barriers for H/D-exchange become higher than those for ligand loss reaction channels.This is a very subtle influence of solvation on an H/D-exchange reaction in the gas phase,where a relatively acidic methyl group encounters a strongly basic reaction partner.
机译：在小型阴离子水簇OH〜-（CD_3CN）（H_2O）_2中观察到涉及乙腈甲基的H / D交换反应。在该簇中，H和D原子发生随机化，随后发生碰撞对于CD_3CN，潜在的部分氘代的乙腈被完全氘代的物质代替。在连续碰撞中，最终产物获得了完全氘代的簇OD〜-（CD_3CN）（D_2O）_2。在OH中不发生H / D交换〜-（CD_3CN）（H_2O）_3或更大的簇。密度泛函计算表明，在这些更大的物种中，OH“不再直接攻击甲基，H / D交换的壁垒变得高于配体损失的壁垒这是溶剂化对气相中H / D交换反应的非常微妙的影响，其中相对酸性的甲基会遇到强碱性的反应伙伴。

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