Thermal Methane Activation by a Binary V-Nb Transition-Metal Oxide Cluster Cation: A Further Example for the Crucial Role of Oxygen-Centered Radicals

被引：27

作者：

Wang, Zhe-Chen ^{[1
,3
]}

Liu, Jian-Wen ^{[2
,4
]}

Schlangen, Maria ^{[1
]}

Weiske, Thomas ^{[1
]}

Schroeder, Detlef ^{[5
]}

Sauer, Joachim ^{[2
]}

Schwarz, Helmut ^{[1
]}

机构：

[1] Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany

[2] Humboldt Univ, Inst Chem, D-10099 Berlin, Germany

[3] Colorado State Univ, Dept Chem, Ft Collins, CO 80526 USA

[4] Natl Supercomp Ctr Shenzhen, Shenzhen 518055, Peoples R China

[5] Acad Sci Czech Republic, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2013年 / 19卷 / 35期

关键词：

binary oxide cluster; density functional calculations; mass spectrometry; methane activation; radical ions; HYDROGEN-ATOM ABSTRACTION; GAS-PHASE REACTIONS; ZETA VALENCE QUALITY; H BOND ACTIVATION; C-H; ROOM-TEMPERATURE; BASIS-SETS; MOLECULAR-OXYGEN; BARE FEO+; IONS;

D O I：

10.1002/chem.201302133

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The heteronuclear transition-metal oxide cluster activates methane: VNbO5+ reacts with CH4 under ambient conditions via hydrogen-atom transfer (HAT), thus providing an interesting prototype example of room-temperature methane activation by a binary transition-metal oxide cluster. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：11496 / 11501

页数：6

共 98 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].

ANDRAE, D ;

HAUSSERMANN, U ;

DOLG, M ;

STOLL, H ;

PREUSS, H .

THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141

[2]

[Anonymous], 2007, TURBOMOLE 6 1

[3]

[Anonymous], 2012, ANGEW CHEM, V124, P5638

[4]

[Anonymous], 2003, ANGEW CHE

[5]

[Anonymous], ANGEW CHEM

[6] SELECTIVE INTERMOLECULAR CARBON-HYDROGEN BOND ACTIVATION BY SYNTHETIC METAL-COMPLEXES IN HOMOGENEOUS SOLUTION [J].

ARNDTSEN, BA ;

BERGMAN, RG ;

MOBLEY, TA ;

PETERSON, TH .

ACCOUNTS OF CHEMICAL RESEARCH, 1995, 28 (03) :154-162

[7] Gas phase infrared spectroscopy of mono- and divanadium oxide cluster cations [J].

Asmis, KR ;

Meijer, G ;

Brümmer, M ;

Kaposta, C ;

Santambrogio, G ;

Wöste, L ;

Sauer, J .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (14) :6461-6470

[8]

Barton D.H. R., 1990, ALDRICHIMIA ACTA, V23, P3

[9] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[10] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

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