Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P. O. Box 344, Rabigh 21911, Saudi Arabia.
Department of Chemistry, Faculty of Science, Alexandria University, P. O. Box 426, Ibrahimia 21321, Alexandria, Egypt.
Molecules. 2018 Apr 11;23(4):888. doi: 10.3390/molecules23040888.
The synthesis and structural aspects of a new dinuclear silver (I) complex with malonamide type ligand () is reported. Each Ag ion in the [ complex is coordinated to two ligands, , each acting as a bridged ligand via its two pyridine arms; Ag(I) acts as a connector between them. Two types of Ag-ligands close contacts were detected: Ag-N1, Ag-N4 from the two units, and Ag-O5, Ag-O6 from the two nitrate anions, wherein both the nitrate ions are inside the cage formed by the unit. The coordination geometry around each Ag(I) is a distorted tetrahedron. The ] complex units are connected by weak intermolecular C-H…O interactions. The different intermolecular interactions were quantified using Hirshfeld surface analysis. Using two DFT methods (B3LYP and WB97XD), the nature and strength of the Ag-N and Ag-O interactions were described using atoms in molecules (AIM) and natural bond orbital (NBO) analyses. Topological parameters indicated that the strength of the two Ag-N bonds was similar, while that of the two Ag-O interactions were significantly different. Moreover, the Ag-N interactions have a predominant covalent character, while the Ag-O interactions are mainly ionic. The NBO analysis indicated that the most important anti-bonding Ag-orbital in these interactions has an s-orbital character.
报道了一种新型双核银（I）配合物与丙二酰胺型配体（）的合成及结构方面的内容。[配合物中的每个 Ag 离子都与两个配体配位，每个配体通过其两个吡啶臂作为桥联配体；Ag(I) 作为它们之间的连接物。检测到两种类型的 Ag-配体近距离接触：来自两个 单元的 Ag-N1 和 Ag-N4，以及来自两个硝酸根阴离子的 Ag-O5 和 Ag-O6，其中两个硝酸根离子都在 单元形成的笼内。每个 Ag(I) 的配位几何形状为扭曲的四面体。]配合物单元通过弱的分子间 C-H…O 相互作用连接。使用 Hirshfeld 表面分析对不同的分子间相互作用进行了量化。使用两种 DFT 方法（B3LYP 和 WB97XD），通过分子中的原子（AIM）和自然键轨道（NBO）分析描述了 Ag-N 和 Ag-O 相互作用的性质和强度。拓扑参数表明，两个 Ag-N 键的强度相似，而两个 Ag-O 相互作用的强度明显不同。此外，Ag-N 相互作用具有主要的共价性质，而 Ag-O 相互作用主要是离子性的。NBO 分析表明，这些相互作用中最重要的反键 Ag 轨道具有 s 轨道性质。
