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Electronic structure and reactivity of a biradical cluster: Sc3O6-
Zhao, Yan-Xia1,3; Yuan, Jin-Yun2,3; Ding, Xun-Lei1; He, Sheng-Gui1; Zheng, Wei-Jun2
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
DOI10.1039/c0cp02095h
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
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
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.
语种英语
WOS记录号WOS:000290732000019
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被引频次:25[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142512
专题中国科学院大连化学物理研究所
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
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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.
APA Zhao, Yan-Xia,Yuan, Jin-Yun,Ding, Xun-Lei,He, Sheng-Gui,&Zheng, Wei-Jun.(2011).Electronic structure and reactivity of a biradical cluster: Sc3O6-.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(21),10084-10090.
MLA Zhao, Yan-Xia,et al."Electronic structure and reactivity of a biradical cluster: Sc3O6-".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.21(2011):10084-10090.
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