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

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2022 Jan 11

PMID 35011259

Authors

Christophe Gourlaouen

Jean-Philip Piquemal

Affiliations

Soon will be listed here.

Abstract

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.

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