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

被引：3
|
作者：
Gourlaouen, Christophe [1 ,2 ]
Piquemal, Jean-Philip [3 ,4 ,5 ]
机构：
[1] CNRS, UMR7177, Lab Chim Quant, F-67000 Strasbourg, France
[2] Univ Strasbourg, F-67000 Strasbourg, France
[3] Sorbonne Univ, CNRS, UMR7616, Lab Chim Theor, F-75005 Paris, France
[4] Inst Univ France, F-75005 Paris, France
[5] Univ Texas Austin, Dept Biomed Engn, Austin, TX 78712 USA
来源：
MOLECULES | 2022年 / 27卷 / 01期
基金：
欧盟地平线“2020”;
关键词：
Pb2+; lone pair; top logical analysis; quantum chemistry; lead complexes; ELECTRON LOCALIZATION; TOPOLOGICAL ANALYSIS; COMPLEXES; CHEMISTRY; VALENCE; ORIGIN; BONDS; ELF;
D O I：
10.3390/molecules27010027
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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.
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页数：15
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