Abstract The nanorods of a new Pb(II)-chloride metal-organic coordination polymer, [Pb2Cl2Q2]n(1)(HQ= 8-hydroxyquinoline) was synthesized using the sonochemical synthesis. The characteristics of the compound were determined via the elemental analysis, single-crystal X-ray analysis, scanning electron microscopy (SEM), IR spectroscopy, and powder X-ray diffraction (PXRD). The X-ray structure indicated that the compound included a 2-dimensional polymer in the solid-state with two different centers of Pb(II). Two coordination numbers (6 and 7) with two coordination spheres (symmetrical and unsymmetrical) were observed for the lead (II) centers. The structure showed a self-assembly capability with several weak interactions, such as H-bonds and π–π interactions. Sonochemical results showed the uniform, rod-like morphology of the title compound. The computational DFT results demonstrated that the HOMO (highest occupied molecular orbital) was confined primarily between one Cl– anion and Pb centers, whereas the LUMO (lowest unoccupied molecular orbital) was roughly delocalized on the Q− ligand N and O atoms comprising the other Cl– anions. The estimated gap of HOMO–LUMO was 3.708 eV and the composite was highly shock-sensitive. The α-PbO nanostructures were produced by thermolysis of 1 at 180 °C via oleic acid as a surfactant.

中文翻译：

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超声波辅助合成，表征作为制备 α-PbO 纳米颗粒的前驱体的新型 Pb(II)-氯化物金属-配体配位聚合物的结构和 DFT 计算

摘要 采用声化学合成法合成了一种新型Pb(II)-氯化物金属-有机配位聚合物纳米棒[Pb2Cl2Q2]n(1)(HQ=8-羟基喹啉)。通过元素分析、单晶 X 射线分析、扫描电子显微镜 (SEM)、红外光谱和粉末 X 射线衍射 (PXRD) 确定了化合物的特性。X 射线结构表明，该化合物包含一种二维聚合物，具有两个不同的 Pb(II) 中心。对于铅 (II) 中心，观察到具有两个配位球（对称和不对称）的两个配位数（6 和 7）。该结构显示出具有几种弱相互作用的自组装能力，例如 H 键和 π-π 相互作用。声化学结果显示标题化合物呈均匀的棒状形态。计算 DFT 结果表明 HOMO（最高占据分子轨道）主要限制在一个 Cl-阴离子和 Pb 中心之间，而 LUMO（最低未占据分子轨道）大致离域在 Q-配体 N 和 O 原子上，包括另一个Cl-阴离子。HOMO-LUMO 的估计间隙为 3.708 eV，复合材料对冲击高度敏感。α-PbO 纳米结构是通过油酸作为表面活性剂在 180°C 下热解 1 产生的。708 eV，复合材料对震动非常敏感。α-PbO 纳米结构是通过油酸作为表面活性剂在 180°C 下热解 1 产生的。708 eV，复合材料对震动非常敏感。α-PbO 纳米结构是通过油酸作为表面活性剂在 180°C 下热解 1 产生的。