Busch Johanna, Kotwica David, Al Sheakh Loai, Headen Thomas, Youngs Tristan G A, Paschek Dietmar, Ludwig Ralf
Institut für Chemie, Abteilung Physikalische und Theoretische Chemie, Universität Rostock, Albert-Einstein-Str. 27, 18059 Rostock, Germany.
ISIS Faculty, STFC, Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom.
J Phys Chem Lett. 2023 Mar 16;14(10):2684-2691. doi: 10.1021/acs.jpclett.3c00018. Epub 2023 Mar 9.
The concept of hydrogen bonding is celebrating its 100th birthday. Hydrogen bonds (H-bonds) play a key role in the structure and function of biological molecules, the strength of materials, and molecular binding. Herein, we study H-bonding in mixtures of a hydroxyl-functionalized ionic liquid with the neutral, H-bond-accepting molecular liquid dimethylsulfoxide (DMSO) using neutron diffraction experiments and molecular dynamics simulations. We report the geometry, strength, and distribution of three different types of H-bond OH···O, formed between the hydroxyl group of the cation and either the oxygen atom of another cation, the counteranion, or the neutral molecule. Such a variety of different strengths and distributions of H-bonds in one single mixture could hold the promise of providing solvents with potential applications in H-bond-related chemistry, for example, to alter the natural selectivity patterns of catalytic reactions or the conformation of catalysts.
氢键概念迎来了它的百岁诞辰。氢键在生物分子的结构与功能、材料强度以及分子结合方面发挥着关键作用。在此，我们利用中子衍射实验和分子动力学模拟，研究了一种羟基官能化离子液体与中性氢键接受分子液体二甲基亚砜（DMSO）混合物中的氢键。我们报告了阳离子羟基与另一个阳离子的氧原子、抗衡阴离子或中性分子之间形成的三种不同类型氢键OH···O的几何结构、强度和分布。单一混合物中如此多样的不同强度和分布的氢键有望为在氢键相关化学中具有潜在应用的溶剂提供可能，例如改变催化反应的天然选择性模式或催化剂的构象。
