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

被引：16

作者：

Zhu, Bo ^{[1
]}

Lang, Zhong-Ling ^{[1
]}

Ma, Na-Na ^{[1
]}

Yan, Li-Kai ^{[1
]}

Su, Zhong-Min ^{[1
]}

机构：

[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Key Lab Polyoxometalate Sci,Minist Educ, Changchun 130024, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 33期

关键词：

CHEMISTRY; LIGANDS; APPROXIMATION; AEROSOL; ANIONS; ENERGY; DFT;

D O I：

10.1039/c4cp01389a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 l{SiW11O39}Ru-II(SO2)(6-). In addition, the bonding interactions between SO2 and the metal-ruthenium fragment were determined by binding energy (Delta E-abs) calculation and electronic structures. The results indicate that the eta(1)-S-planar model in both trans-Ru(NH3)(4)(SO2)Cl+ and E{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 sigma and a pi 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)(4)Cl+.

引用

页码：18017 / 18022

页数：6

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