Octacoordinate metal carbonyls of scandium and yttrium: theoretical calculations and experimental observation
文献类型：期刊论文
| 作者 | Xing, Xiaopeng1; Wang, Jie1; Xie, Hua2; Liu, Zhiling2; Qin, Zhengbo2; Zhao, Lijuan1; Tang, Zichao2 |
| 刊名 | rapid communications in mass spectrometry
 |
| 出版日期 | 2013-06-30 |
| 卷号 | 27期号:12页码:1403-1409 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000319071700015 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137805]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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