Structures and Reactivity of Oxygen-Rich Scandium Cluster Anions ScO3-5-
文献类型：期刊论文
| 作者 | Tian, Li-Hua2; Zhao, Yan-Xia1; Wu, Xiao-Nan1; Ding, Xun-Lei1; He, Sheng-Gui1; Ma, Tong-Mei2 |
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 2012-04-10 |
| 卷号 | 13期号:5页码:1282-1288 |
| 关键词 | Ab Initio Calculations Anions c?c?C?c?h Activation Gas-phase Reactions Scandium |
| ISSN号 | 1439-4235 |
| DOI | 10.1002/cphc.201100973 |
| 英文摘要 | Oxygen-rich scandium cluster anions ScO35- are prepared by laser ablation and allowed to react with n-butane in a fast-flow reactor. A time-of-flight mass spectrometer is used to detect the cluster distribution before and after the reactions. The ScO3- and ScO4- clusters can react with n-butane to produce ScO3H-, ScO3H2-, and ScO4H-, while the more oxygen-rich cluster ScO5- is inert. The experiment suggests that unreactive cluster isomers of ScO3- and ScO4- are also present in the cluster source. Density functional theory and ab initio methods are used to calculate the structures and reaction mechanisms of the clusters. The theoretical results indicate that the unreactive and reactive cluster isomers of ScO3,4- contain peroxides (O22-) and oxygen-centered radicals (O.-), respectively. The mechanisms and energetics for conversion of unreactive O22- to reactive O.- species are also theoretically studied. |
| 语种 | 英语 |
| WOS记录号 | WOS:000302167100023 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/48859]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | He, Sheng-Gui |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Beijing 100190, Peoples R China 2.S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510640, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tian, Li-Hua,Zhao, Yan-Xia,Wu, Xiao-Nan,et al. Structures and Reactivity of Oxygen-Rich Scandium Cluster Anions ScO3-5-[J]. CHEMPHYSCHEM,2012,13(5):1282-1288. |
| APA | Tian, Li-Hua,Zhao, Yan-Xia,Wu, Xiao-Nan,Ding, Xun-Lei,He, Sheng-Gui,&Ma, Tong-Mei.(2012).Structures and Reactivity of Oxygen-Rich Scandium Cluster Anions ScO3-5-.CHEMPHYSCHEM,13(5),1282-1288. |
| MLA | Tian, Li-Hua,et al."Structures and Reactivity of Oxygen-Rich Scandium Cluster Anions ScO3-5-".CHEMPHYSCHEM 13.5(2012):1282-1288. |
入库方式： OAI收割
来源：化学研究所
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