title: Bonding interactions between sulfur dioxide (SO₂) and mono-ruthenium(II)-substituted Keggin-type polyoxometalates: electronic structures of ruthenium-SO₂ adducts.
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}Ru(II)(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 η(1)-S-planar model in both trans-Ru(NH3)4(SO2)Cl(+) and [{SiW11O39}Ru(II)(SO2)](6-) are more favorable. NBO analysis of the bonding interaction between ruthenium and sulfur centers in the [{SiW11O39}Ru(II)(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(+).
authors: Institute of Functional Material Chemistry, Faculty of Chemistry, Key Laboratory of Polyoxometalate Science of Ministry of Education, Northeast Normal University, Changchun 130024, P. R. China. yanlk924@nenu.edu.cn zmsu@nenu.edu.cn.
authors: Bo
authors: B
authors: Zhu
authors: Zhong-Ling
authors: ZL
authors: Lang
authors: Na-Na
authors: NN
authors: Ma
authors: Li-Kai
authors: LK
authors: Yan
authors: Zhong-Min
authors: ZM
authors: Su