Bidentate SO2 Complexes of Zirconium and Hafnium Difluorides with Highly Activated S-O Bonds
文献类型：期刊论文
| 作者 | Wei, R; Chen, XT; Gong, Y |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2019 |
| 卷号 | 123期号:44页码:9567-9572 |
| 关键词 | MATRIX INFRARED-SPECTRA SULFUR-DIOXIDE SURFACE-CHEMISTRY BASIS-SET GROUP-IV METAL ADSORPTION SINGLE LANTHANIDE GROUP-4 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.9b08744 |
| 文献子类 | 期刊论文 |
| 英文摘要 | Transition metal-SO2 complexes with different S-O bond lengths serve as ideal models for the understanding of catalytic activation of SO2 at different stages. Herein, sulfur dioxide complexes of zirconium and hafnium difluorides [MF2(O2S)] with highly activated S-O bonds were prepared in cryogenic matrixes. The structures of these complexes were identified by infrared spectroscopy and density functional theory calculations. Both ZrF2(O2S) and HfF2(O2S) were predicted to have singlet ground states and nonplanar C-s geometries with the metal center coordinated by both oxygens of SO2. The much lower O-S-O stretching vibrational frequencies (650-730 cm(-1)) in the ligated complexes indicate that the SO2 ligand should be considered as a singlet SO22-, which is consistent with the rather long S-O bond lengths (similar to 1.7 angstrom) as a result of the two-electron transfer from the metal center to the 1 pi* orbital of SO2 upon formation of the complexes. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/31975]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Appl Phys, Dept Radiochem, Shanghai 201800, Peoples R China; 2.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, R,Chen, XT,Gong, Y. Bidentate SO2 Complexes of Zirconium and Hafnium Difluorides with Highly Activated S-O Bonds[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2019,123(44):9567-9572. |
| APA | Wei, R,Chen, XT,&Gong, Y.(2019).Bidentate SO2 Complexes of Zirconium and Hafnium Difluorides with Highly Activated S-O Bonds.JOURNAL OF PHYSICAL CHEMISTRY A,123(44),9567-9572. |
| MLA | Wei, R,et al."Bidentate SO2 Complexes of Zirconium and Hafnium Difluorides with Highly Activated S-O Bonds".JOURNAL OF PHYSICAL CHEMISTRY A 123.44(2019):9567-9572. |
入库方式： OAI收割
来源：上海应用物理研究所
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