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Issue 33, 2014
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Bonding interactions between sulfur dioxide (SO2) and mono-ruthenium(II)-substituted Keggin-type polyoxometalates: electronic structures of ruthenium–SO2 adducts

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Abstract

Density functional theory (DFT) calculations and natural bond orbital (NBO) analysis were carried out to investigate the electronic structures and bonding features between the ruthenium(II) atom and the SO2 molecule in two ruthenium–sulfur dioxide (SO2) adducts, trans-Ru(NH3)4(SO2)Cl+ and [{SiW11O39}RuII(SO2)]6−. In addition, the bonding interactions between SO2 and the metal-ruthenium fragment were determined by binding energy (ΔEabs) calculation and electronic structures. The results indicate that the η1-S-planar model in both trans-Ru(NH3)4(SO2)Cl+ and [{SiW11O39}RuII(SO2)]6− are more favorable. NBO analysis of the bonding interaction between ruthenium and sulfur centers in the [{SiW11O39}RuII(SO2)]6− complex shows that it possesses a σ and a π bond. It predicts that the polyoxometalate [SiW11O39Ru]6− can serve as a potential adsorbent for the SO2 molecule because of the strong Ru–S bond relative to Ru(NH3)4Cl+.

Graphical abstract: Bonding interactions between sulfur dioxide (SO2) and mono-ruthenium(ii)-substituted Keggin-type polyoxometalates: electronic structures of ruthenium–SO2 adducts

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Publication details

The article was received on 31 Mar 2014, accepted on 08 Jul 2014 and first published on 14 Jul 2014


Article type: Paper
DOI: 10.1039/C4CP01389A
Phys. Chem. Chem. Phys., 2014,16, 18017-18022

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    Bonding interactions between sulfur dioxide (SO2) and mono-ruthenium(II)-substituted Keggin-type polyoxometalates: electronic structures of ruthenium–SO2 adducts

    B. Zhu, Z. Lang, N. Ma, L. Yan and Z. Su, Phys. Chem. Chem. Phys., 2014, 16, 18017
    DOI: 10.1039/C4CP01389A

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