Laboratoire de Chimie Quantique, UMR7177 CNRS et Université de Strasbourg, 67000 Strasbourg, France.
Laboratoire de Chimie Théorique, Sorbonne Université, UMR7616 CNRS, 75005 Paris, France.
Molecules. 2021 Dec 22;27(1):27. doi: 10.3390/molecules27010027.
We study the quantum chemical nature of the Lead(II) valence basins, sometimes called the lead "lone pair". Using various chemical interpretation tools, such as molecular orbital analysis, natural bond orbitals (NBO), natural population analysis (NPA) and electron localization function (ELF) topological analysis, we study a variety of Lead(II) complexes. A careful analysis of the results shows that the optimal structures of the lead complexes are only governed by the 6s and 6p subshells, whereas no involvement of the 5d orbitals is found. Similarly, we do not find any significant contribution of the 6d. Therefore, the Pb(II) complexation with its ligand can be explained through the interaction of the 6s electrons and the accepting 6p orbitals. We detail the potential structural and dynamical consequences of such electronic structure organization of the Pb (II) valence domain.
我们研究了铅（II）价区的量子化学性质，有时也称为铅的“孤对”。使用各种化学解释工具，如分子轨道分析、自然键轨道（NBO）、自然电荷分析（NPA）和电子定域函数（ELF）拓扑分析，我们研究了各种铅（II）配合物。对结果的仔细分析表明，铅配合物的最佳结构仅由 6s 和 6p 亚壳层决定，而没有发现 5d 轨道的参与。同样，我们也没有发现 6d 轨道的显著贡献。因此，Pb（II）与配体的络合可以通过 6s 电子与接受的 6p 轨道的相互作用来解释。我们详细说明了这种 Pb（II）价域电子结构组织的潜在结构和动力学后果。
