Zeilerbauer Matthias, Thaler Marco, Obwaller Barbara, Ončák Milan, Patera Laerte L
Department of Physical Chemistry, University of Innsbruck, 6020, Innsbruck, Austria.
Department of Ion Physics and Applied Physics, University of Innsbruck, 6020, Innsbruck, Austria.
Chemistry. 2025 Jan 22;31(5):e202403996. doi: 10.1002/chem.202403996. Epub 2024 Dec 6.
Dihydrogen bonding (DHB) is a peculiar type of attractive interaction occurring between a partially positively charged hydrogen atom and a partially negatively charged hydrogen atom. Borazine represents a prototypical molecule exhibiting dihydrogen bonding in both gas phase, as well as in its crystalline form. For borazine assemblies on solid surfaces, a direct observation and characterization of dihydrogen bonding has remained elusive, possibly due to an intricate interplay of substrate-molecule and intermolecular interactions. Here we present evidence of dihydrogen bonding occurring in borazine assemblies on a Au(111) surface. By means of low-temperature scanning tunneling microscopy, we unveiled distinct configurations, exhibiting single and double dihydrogen bonding. Density functional theory calculations elucidate the interplay between substrate adsorption and intermolecular interactions to stabilize the formation of borazine dimers on Au(111). The dimers constitute the building blocks for the formation of larger assemblies.
双氢键（DHB）是一种特殊的吸引相互作用，发生在部分带正电的氢原子和部分带负电的氢原子之间。硼嗪是一种典型分子，在气相以及晶体形式中均表现出双氢键。对于固体表面上的硼嗪组装体，双氢键的直接观察和表征一直难以实现，这可能是由于底物 - 分子和分子间相互作用的复杂相互影响。在此，我们展示了在Au(111)表面的硼嗪组装体中发生双氢键的证据。通过低温扫描隧道显微镜，我们揭示了不同的构型，呈现出单双氢键。密度泛函理论计算阐明了底物吸附和分子间相互作用之间的相互影响，以稳定Au(111)上硼嗪二聚体的形成。这些二聚体构成了形成更大组装体的基本单元。
