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Abstract: Using DFT and ELF topological analysis, we study the directionality of the Pb2+ lone pair in the presence of neutral and anionic ligands. Archetypal [PbLn (HL) m ]2− n complexes (n =1–3, m =1–7, L =Cl− or SH−) are investigated in the gas phase or using a solvation continuum. We show that the presence of only one anion within the coordination sphere of Pb2+ induces hemidirectionality for all complexes. Such a finding is important for future toxicology studies if one wants to stabilize Pb2+ valence shell in a hemidirected structure, a key issue in the search for specific chelators of lead. [Copyright &y& Elsevier]

Abstract: In this contribution, we investigate, by means of Density Functional Theory computations coupled to the analysis of the Electron Localisation Function (ELF), a new possible topology of the Pb2+ valence lone pair. The possibility of bisdirectionality is uncovered for the first time and reveals another character of lead complexes beyond holo/hemidirectionality. [Copyright &y& Elsevier]