On the Quantum Chemical Nature of Lead(II) Lone Pair

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(2) 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.

Automated summary

The quantum chemical nature of the Lead(II) valence basins, also known as the lead lone pair, was studied using various chemical interpretation tools including molecular orbital analysis, natural bond orbitals (NBO), natural population analysis (NPA) and electron localization function (ELF) topological analysis. The results indicate that the optimal structures of lead complexes are primarily governed by the 6s and 6p subshells, with no significant involvement of the 5d and 6d orbitals. Thus, the complexation of Pb(II) with its ligand can be explained by the interaction between the 6s(2) electrons and the accepting 6p orbitals.