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题名: Electronic structure and reactivity of a biradical cluster: Sc3O6-
作者: Zhao, Yan-Xia1, 3;  Yuan, Jin-Yun2, 3;  Ding, Xun-Lei1;  He, Sheng-Gui1;  Zheng, Wei-Jun2
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2011
DOI: 10.1039/c0cp02095h
卷: 13, 期:21, 页:10084-10090
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: The Sc3O6- cluster anions were produced by laser ablation and studied by reaction with n-butane in a fast flow reactor and by photoelectron spectroscopy. The reactivity experiments indicated that one Sc3O6- cluster can activate two n-butane molecules consecutively with rate constants on the order of 10(-10) cm(3) molecule(-1) s(-1) under near room-temperature conditions, suggesting that the even-electron system Sc3O6- has a highly reactive electronic structure. The photoelectron spectroscopy determined a high vertical detachment energy (VDE) of 5.63 +/- 0.08 eV for the Sc3O6- cluster. Density functional computations indicated that the lowest energy isomer of Sc3O6- is an oxygen-centered biradical with a high VDE and is highly reactive toward n-butane, which is in good agreement with the experiments. The Sc3O6- cluster may serve as an ideal model system to provide insight into the real-life chemistry involved with the coupled O-(center dot)center dot center dot center dot O-(center dot) dimers over the surfaces of metal oxide catalysts.
关键词[WOS]: CATALYTIC-OXIDATION REACTIONS ;  HYDROGEN-ATOM ABSTRACTION ;  DENSITY-FUNCTIONAL THERMOCHEMISTRY ;  METAL-OXIDE CLUSTERS ;  GAUSSIAN-BASIS SETS ;  RARE-EARTH-OXIDES ;  GAS-PHASE ;  PHOTOELECTRON-SPECTROSCOPY ;  CORRELATION-ENERGY ;  HARTREE-FOCK
语种: 英语
WOS记录号: WOS:000290732000019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142512
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, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, BNLMS, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Zhao, Yan-Xia,Yuan, Jin-Yun,Ding, Xun-Lei,et al. Electronic structure and reactivity of a biradical cluster: Sc3O6-[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(21):10084-10090.
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