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Octacoordinate metal carbonyls of scandium and yttrium: theoretical calculations and experimental observation
Xing, Xiaopeng1; Wang, Jie1; Xie, Hua2; Liu, Zhiling2; Qin, Zhengbo2; Zhao, Lijuan1; Tang, Zichao2
刊名RAPID COMMUNICATIONS IN MASS SPECTROMETRY
2013-06-30
DOI10.1002/rcm.6573
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
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
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.
语种英语
WOS记录号WOS:000319071700015
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被引频次:6[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/321008/137805
专题中国科学院大连化学物理研究所
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
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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.
APA Xing, Xiaopeng.,Wang, Jie.,Xie, Hua.,Liu, Zhiling.,Qin, Zhengbo.,...&Tang, Zichao.(2013).Octacoordinate metal carbonyls of scandium and yttrium: theoretical calculations and experimental observation.RAPID COMMUNICATIONS IN MASS SPECTROMETRY,27(12),1403-1409.
MLA Xing, Xiaopeng,et al."Octacoordinate metal carbonyls of scandium and yttrium: theoretical calculations and experimental observation".RAPID COMMUNICATIONS IN MASS SPECTROMETRY 27.12(2013):1403-1409.
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