Probing the structural and magnetic properties of transition metal-benzene anion complexes
文献类型：期刊论文
| 作者 | H. F. Li ; X. Y. Kuang ; H. Q. Wang |
| 刊名 | Dalton Transactions
 |
| 出版日期 | 2011 |
| 卷号 | 40期号:17页码:4578-4589 |
| 关键词 | density-functional theory decker sandwich clusters photoelectron-spectroscopy gas-phase electronic-structure ionization energies mass-spectrometry binding-energies ion-benzene atoms |
| ISSN号 | 1477-9226 |
| 中文摘要 | Two types of transition metal-benzene anion complexes, (titanium)(n)(benzene)(m)(-) and (cobalt)(n)(benzene)(m)(-) (n <= 2, m <= 3) have been determined using density functional theory. The photoelectron spectra of Ti(n)Bz(m)(-) and Co(n)Bz(m)(-) (n <= 2, m <= 3) were discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of several low-energy isomers obtained by the structural optimization procedure. The binding of Ti and Co atoms to benzene molecules is accounted by 3d-pi bonds, as revealed by the molecular orbitals. The topology of the electronic density has been analyzed, suggesting that the C-C bonds were weakened in the transition metal-benzene complexes in comparison to those in free benzene. Spin density distribution results show the spin densities for Ti(n)Bz(m)(-) and Co(n)Bz(m)(-) (n <= 2, m <= 3) reside mainly on the metal Ti and Co centers (70%-90%). A shift to lower magnetic moment with respect to the pure titanium/cobalt cluster anions indicates the solvent benzene molecule acts to demagnetize the bare titanium/cobalt cluster anions. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30460]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. F. Li,X. Y. Kuang,H. Q. Wang. Probing the structural and magnetic properties of transition metal-benzene anion complexes[J]. Dalton Transactions,2011,40(17):4578-4589. |
| APA | H. F. Li,X. Y. Kuang,&H. Q. Wang.(2011).Probing the structural and magnetic properties of transition metal-benzene anion complexes.Dalton Transactions,40(17),4578-4589. |
| MLA | H. F. Li,et al."Probing the structural and magnetic properties of transition metal-benzene anion complexes".Dalton Transactions 40.17(2011):4578-4589. |
入库方式： OAI收割
来源：金属研究所
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