Bibliographic Details
| Title: |
Enforcing hemidirectionality in Pb(II) complexes: The importance of anionic ligands |
| Authors: |
van Severen, M.-C., Piquemal, J.-P. jpp@lct.jussieu.fr, Parisel, O. parisel@lct.jussieu.fr |
| Source: |
Chemical Physics Letters. Jun2011, Vol. 510 Issue 1-3, p27-30. 4p. |
| Subjects: |
Lead compounds, Metal complexes, Ligands (Chemistry), Density functionals, Solvation, Mathematical continuum, Metal ions |
| Abstract: |
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] |
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| Database: |
Engineering Source |
