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题名: Octacoordinate metal carbonyls of scandium and yttrium: theoretical calculations and experimental observation
作者: Xing, Xiaopeng1;  Wang, Jie1;  Xie, Hua2;  Liu, Zhiling2;  Qin, Zhengbo2;  Zhao, Lijuan1;  Tang, Zichao2
刊名: RAPID COMMUNICATIONS IN MASS SPECTROMETRY
发表日期: 2013-06-30
DOI: 10.1002/rcm.6573
卷: 27, 期:12, 页:1403-1409
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences ;  Technology
类目[WOS]: Biochemical Research Methods ;  Chemistry, Analytical ;  Spectroscopy
研究领域[WOS]: Biochemistry & Molecular Biology ;  Chemistry ;  Spectroscopy
英文摘要: RATIONALE The transition metal carbonyls are among the most important complexes in coordination chemistry. The maximum coordination number in these complexes is seven. Because the cations Sc+ and Y+ have empty second outermost d orbital subshells, they can possibly bond eight CO ligands, forming the 18-electron d10s2p6 noble gas configuration. The aim of this study is to determine whether the octacoordinate metal carbonyls of Sc+ and Y+ exist. METHODS The structures and bonding of M(CO)n+ (M=Sc and Y, n=79) were studied using Density Functional Theory (DFT) calculations with the functionals of B3LYP and BP86. The cationic complexes from laser ablation of Sc and Y in CO gas were analyzed by time-of-flight mass spectrometry. RESULTS The structures of M(CO)n+ (M=Sc and Y, n=79) and the bond dissociation energies for the last CO ligand in M(CO)n+ (M=Sc and Y, n=8 and 9) were obtained using DFT calculations. The products in the experiment for both metals include the series MO(CO)n+, MO(H2O)(CO)n+ and M(CO)n+ (M=Sc or Y). The intensities of the MO(CO)n+ and MO(H2O)(CO)n+ ions change gradually with the number of CO ligands, while most M(CO)n+ ions are very weak except for three intense ones, Sc(CO)7+, Sc(CO)8+ and Y(CO)8+. CONCLUSIONS Comparisons between the theoretical calculations and the experimental observations indicate that eight CO ligands are chemically bonded on the central atom in the singlet state of Sc(CO)8+ (1A1 state of D4d symmetry) and the singlet and triplet states of Y(CO)8+ (1A1 state of D4d symmetry and 3A1g state of Oh symmetry). The 1A1 states of both Sc(CO)8+ and Y(CO)8+ have the 18-electron d10s2p6 noble gas configuration. In M(CO)9+ (M=Sc or Y), the ninth CO is weakly adsorbed on the external shell. Copyright (c) 2013 John Wiley & Sons, Ltd.
关键词[WOS]: DENSITY-FUNCTIONAL CALCULATIONS ;  MATRIX INFRARED-SPECTRA ;  COLLISION-INDUCED DISSOCIATION ;  SEQUENTIAL BOND-ENERGIES ;  LEAD CLUSTER IONS ;  GAS-PHASE ;  PHOTODISSOCIATION SPECTROSCOPY ;  PHOTOELECTRON-SPECTROSCOPY ;  ANIONS ;  BENZENE
语种: 英语
WOS记录号: WOS:000319071700015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137805
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.Univ Chinese Acad Sci, Coll Mat Sci & Optoelect Technol, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Xing, Xiaopeng,Wang, Jie,Xie, Hua,et al. Octacoordinate metal carbonyls of scandium and yttrium: theoretical calculations and experimental observation[J]. RAPID COMMUNICATIONS IN MASS SPECTROMETRY,2013,27(12):1403-1409.
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