The formation of hydride derivatives of sulfonated palladium(II) salan (hydrogenated salen) complexes was studied with DFT methods. The non-hydrolytic property, chirality, and flexibility lead to a significant difference compared to salen derivatives. We made a detailed computational study to understand the relevance of the flexibility in contrast to the rigid salen complex. Two main pathways were investigated: one of them was a direct monohydride formation where the oxygen of the phenolate group was substituted by a hydrogen molecule followed by a proton transfer. Another was an indirect monohydride formation involving the substitution of phenolate arm by a solvent water molecule in the first step and subsequent reaction with H₂ in the second. We focused on weak interactions among the Pd-complex and water molecules. Trigonal, square, and diamond motifs of H-bond networks were found around the oxygen atom of the phenolate arm which is crucial during the proton transfer step, however, substitution steps prefer chain type motifs.

用DFT方法研究了磺化钯（II）salan（氢化萨伦）配合物的氢化物衍生物的形成。与Salen衍生物相比，非水解性质，手性和柔韧性导致显着差异。我们进行了详细的计算研究，以了解与刚性Salen复合体相比，灵活性的相关性。研究了两种主要途径：一种是直接一氢化物形成，其中酚酸酯基团的氧被氢分子取代，然后进行质子转移。另一个是间接一元氢化物的形成，涉及第一步中被溶剂水分子取代酚盐臂，然后与H ₂反应在第二。我们关注于钯络合物与水分子之间的弱相互作用。在质子转移步骤中至关重要的酚盐臂的氧原子周围发现了H键网络的三角形，方形和菱形图案，但是，取代步骤更喜欢链型图案。