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Theoretical study on the interaction of sulfur- and aminopyridine-containing chelating resins with Hg(II) and Pb(II) by Yuzhong Niu; Shengyu Feng; Rongjun Qu; Yunqiao Ding; Dengxu Wang; Yike Wang is a scholarly article available to read on EtoBox.

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## Abstract The geometries and energetics of complexes of Hg(II) and Pb(II) with sulfur‐ and aminopyridine‐containing chelating resin including crosslinked polystyrene immobilizing 2‐aminopyridine via sulfur‐containing (PVBS‐AP), sulfoxide‐containing (PVBSO‐AP), and sulfone‐containing (PVBSO~2~‐AP) spacer arms have been investigated theoretically, and thus interactions of the metal ions with chelating resins were evaluated. The results indicate that PVBS‐AP behaves as a tridentate ligand to coordinate with the metal ions by S and two N atoms to form chelating compounds with S atom playing a dominant role in the coordination, whereas PVBSO‐AP and PVBSO~2~‐AP interact with metal cations, respectively, in a tricoordinate manner by O and two N atoms forming chelating complexes. Furthermore, it is revealed that O and N2 atoms of PVBSO‐AP are the main contributor of coordination to Hg(II), whereas N2 atom of PVBSO~2~‐AP is mainly responsible for the coordination to Hg(II). For PVBSO‐AP‐Pb^2+^ and PVBSO~2~‐AP‐Pb^2+^ complex, the coordination is dominated by the synergetic effect of N1, N2, and O atoms. Natural bond orbital and second‐order perturbation analyses suggest that the charge tra

Author

Yuzhong Niu; Shengyu Feng; Rongjun Qu; Yunqiao Ding; Dengxu Wang; Yike Wang

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2011

Language

EN