Interaction of TiO+ with water: infrared photodissociation spectroscopy and density functional calculations
文献类型：期刊论文
| 作者 | Xu, Hong-Guang1; Li, Xiao-Na2; Kong, Xiang-Yu1; He, Sheng-Gui2; Zheng, Wei-Jun1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2013 |
| 卷号 | 15期号:40页码:17126-17133 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c3cp52823e |
| 英文摘要 | We investigated the interaction of TiO+ with water by conducting infrared photodissociation spectroscopy and density functional theory calculations on TiO(H2O)Ar+ and TiO(H2O)(5-7)(+) clusters. The studies show that TiO(H2O)Ar+ has two isomers, Ti(OH)(2)Ar+ and (H2O)-TiOAr+, coexisting in our experiments. The structure of TiO(H2O)(5)(+) is characterized by attaching four water molecules to a Ti(OH)(2)(+) core with their O atoms interacting with the Ti atom directly. With the increasing number of water molecules, the additional water molecules start to form hydrogen bonds with the inner shell water molecules and the OH groups of Ti(OH)(2)(+) instead of coordinating directly with the Ti atom. Therefore, the structures of TiO(H2O)(6)(+) and TiO(H2O)(7)(+) clusters are evolved from that of TiO(H2O)(5)(+) by adding the sixth and seventh water molecules to the second solvent-shell. Our results demonstrate that a Ti(OH)(2)(+) type of product is dominant when TiO+ interacts with water, especially when more water molecules are involved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000325398500014 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/42179]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Li, Xiao-Na |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Hong-Guang,Li, Xiao-Na,Kong, Xiang-Yu,et al. Interaction of TiO+ with water: infrared photodissociation spectroscopy and density functional calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2013,15(40):17126-17133. |
| APA | Xu, Hong-Guang,Li, Xiao-Na,Kong, Xiang-Yu,He, Sheng-Gui,&Zheng, Wei-Jun.(2013).Interaction of TiO+ with water: infrared photodissociation spectroscopy and density functional calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,15(40),17126-17133. |
| MLA | Xu, Hong-Guang,et al."Interaction of TiO+ with water: infrared photodissociation spectroscopy and density functional calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15.40(2013):17126-17133. |
入库方式： OAI收割
来源：化学研究所
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