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题名: Interaction of TiO+ with water: infrared photodissociation spectroscopy and density functional calculations
作者: Xu, Hong-Guang1;  Li, Xiao-Na2;  Kong, Xiang-Yu1;  He, Sheng-Gui2;  Zheng, Wei-Jun1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2013
DOI: 10.1039/c3cp52823e
卷: 15, 期:40, 页:17126-17133
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: TRANSITION-METAL OXIDE ;  GAS-PHASE CHEMISTRY ;  CLUSTER CATIONS ;  IONS ;  DIHYDROXIDE ;  ANIONS ;  OXYGEN ;  NI ;  CO ;  THERMOCHEMISTRY
语种: 英语
WOS记录号: WOS:000325398500014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137582
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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