Splitting of molecular hydrogen (H₂) into bridging and terminal hydrides is a common step in transition metal chemistry. Herein, we propose a novel organometallic platform for cleavage of multiple H₂ molecules, which combines metal centers capable of stabilizing multiple oxidation states, and ligands bearing positioned pendant basic groups. Using quantum chemical modeling, we show that low-valent, early transition metal diniobium(II) complexes with diphosphine ligands featuring pendant amines can favorably uptake up to 8 hydrogen atoms, and that the energetics are favored by the formation of intramolecular dihydrogen bonds. This result suggests new possible strategies for the development of hydrogen scavenger molecules that are able to perform reversible splitting of multiple H₂ molecules.

中文翻译：

---

生物启发性的铌金属配合物裂解多个氢分子：DFT研究

在过渡金属化学中，将分子氢（H ₂）分解为桥氢化物和末端氢化物是常见的步骤。在本文中，我们提出了用于裂解多个H ₂分子的新型有机金属平台，该平台结合了能够稳定多种氧化态的金属中心和带有定位的侧基的配体。使用量子化学建模，我们显示了低价的早期过渡金属二铌（II）与具有侧胺的二膦配体的配合物可有利地吸收多达8个氢原子，并且分子内二氢键的形成有利于高能。该结果表明了开发能够进行多个H ₂分子可逆分裂的氢清除剂分子的新可能策略。