On the Quantum Chemical Nature of Lead(II) 'Lone Pair'
In: Molecules, Jg. 27 (2021), Heft 27, p 27
Online
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Zugriff:
International audience; We discuss the quantum chemical nature of the Lead(II) valence basins, sometime called the Lead “lone pair”. Using various chemical interpretation tools such as the 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 show that the optimal structures of the lead complexes are only govern 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 6s2 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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On the Quantum Chemical Nature of Lead(II) 'Lone Pair'
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| Autor/in / Beteiligte Person: | Gourlaouen, Christophe ; Piquemal, Jean-Philip ; Université de Strasbourg (UNISTRA) ; Laboratoire de Chimie Quantique ; Centre National de la Recherche Scientifique (CNRS) ; Laboratoire de chimie théorique (LCT) ; Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) ; Institut Universitaire de France (IUF) ; Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.) ; Biomedical Engineering [Austin] ; University of Texas at Austin [Austin] ; European Project: 810367,EMC2(2019) |
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| Zeitschrift: | Molecules, Jg. 27 (2021), Heft 27, p 27 |
| Veröffentlichung: | arXiv, 2021 |
| Medientyp: | unknown |
| ISSN: | 1420-3049 (print) |
| DOI: | 10.48550/arxiv.2105.10314 |
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