Dynamics of excess electrons and water network in the formation of water-molecule complex anions.

在这一赠款期间，研究的重点是由一个水团簇和另一个分子组成的阴离子络合物的光电子能谱，目的是了解它们的电子结构和几何结构。结果表明，苯酚-水团簇阴离子具有与纯水团簇相似的氢键网络，但它们的尺寸分布却截然不同。这表明氢键强度的微小变化对产生效率有很大的影响。我们还证明了在由苯和水组成的阴离子络合物的形成过程中，异构体的相互转化在水团簇部分进行。借助于量子化学计算，我们得出结论，这种相互转化是通过在苯和水六聚体之间形成非常规的π-氢键，优先稳定特定排列的氢键网络来驱动的。

Research during this grant period has focused on the photoelectron spectroscopy of anion complexes composed of a water cluster and another molecule, with the goal of understanding their electronic and geometric structures. We have shown that phenol-water cluster anions have the analogous hydrogen-bond network to the neat water clusters whereas their size distributions are quite distinct from each other. This indicates that a slight change in the strength of the hydrogen-bonds strongly affects the generation efficiency. We have also demonstrated that isomer interconversion proceeds in the water-cluster moiety during the formation of an anion complex composed of benzene and water haxamer. With the aid of quantum chemical calculations, we conclude that the interconversion is driven by preferential stabilization of the hydrogen-bond network of a specific arrangement through the formation of a nonconventional π-hydrogen bond between benzene and water hexamer.