End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride
文献类型：期刊论文
| 作者 | Wei, R; Chen, XT; Gong, Y |
| 刊名 | INORGANIC CHEMISTRY
 |
| 出版日期 | 2019 |
| 卷号 | 58期号:17页码:11801-11806 |
| 关键词 | GAUSSIAN-BASIS SETS MOLECULAR CALCULATIONS MATRIX PREPARATION CORRELATION-ENERGY INFRARED-SPECTRA COORDINATION SINGLE ATOMS SO2 THERMOCHEMISTRY |
| ISSN号 | 0020-1669 |
| DOI | 10.1021/acs.inorgchem.9b01880 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The end-on oxygen-bound sulfur monoxide (SO) complex of titanium oxyfluoride [OTiF2(eta(1)-OS)] was prepared via the isomerization of a bidentate sulfur dioxide complex of titanium difluoride [TiF2(O2S)] under UV-vis irradiation in cryogenic matrixes. IR spectroscopy in combination with O-1(8) and S-34 isotopic substitutions and density functional theory calculations were employed to identify the product structures and reaction mechanisms. According to the experimental and theoretical results, the OTiF2(eta(1)-OS) complex was characterized to possess a triplet ground state, with the oxygen-bound SO ligand being similar in character to the neutral diatomic SO molecule. It is more stable than the sulfur-bound OTiF2(eta(1)-SO) isomers by about 15.0 kcal/mol but less stable than the TiF2(O2S) precursor by 14.4 kcal/mol at the B3LYP level. The formation of OTiF2(eta(1)-OS) involves cleavage of the 5-0 bond of TiF2(O2S) with an energy barrier of 25.6 kcal/mol. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/32044]  |
| 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. End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride[J]. INORGANIC CHEMISTRY,2019,58(17):11801-11806. |
| APA | Wei, R,Chen, XT,&Gong, Y.(2019).End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride.INORGANIC CHEMISTRY,58(17),11801-11806. |
| MLA | Wei, R,et al."End-On Oxygen-Bound Sulfur Monoxide Complex of Titanium Oxyfluoride".INORGANIC CHEMISTRY 58.17(2019):11801-11806. |
入库方式： OAI收割
来源：上海应用物理研究所
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