Low-valent alkaline-earth metals in all-metal dinuclear metallocenes M-2(eta(5)-E-5)(2) (M = Be, Mg, Ca; E = Sb, Bi)
文献类型：期刊论文
| 作者 | Wang, Congzhi1; Li, Nan2,3; Xia, Yu1; Zhang, Xiuhui1,3; Ge, Maofa3; Liu, Yan4; Li, Qianshu5,6 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2011-02-01 |
| 卷号 | 963期号:2-3页码:319-324 |
| 关键词 | Dinuclear Metallocenes Low-valent All-metal Density Functional Theory |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2010.10.034 |
| 英文摘要 | A series of all-metal dinuclear alkaline-earth metallocenes, M-2(eta(5)-E-5)(2) (M = Be, Mg, Ca; E = Sb, Bi), have been calculated by the density functional theory (DFT). Natural Bonding Orbital (NBO) analysis indicates that the metal-metal bonds of the title compounds are all single bonds with each metal in its +1 oxidation state, and the bonding between the metal and the all-metal ligand is mainly ionic. For both M-2(eta(5)-Sb-5)(2) and M-2(eta(5)-Bi-5)(2), the metal-ligand bonds are very strong and the lighter alkaline-earth metal has stronger metal-ligand bonding. By comparing the dissociation energies of metal-metal bond and metal-ligand bond for each M-2(eta(5)-E-5)(2), the single metal-metal bond is much weaker than the metal-ligand bond with the same metals. The Mg-Mg bond is the strongest in the M-2(eta(5)-Sb-5)(2) and M-2(eta(5)-Bi-5)(2) species. Nucleus-independent chemical shifts (NICS) values suggest the planar E-5(-) exhibits characteristics of aromaticity in these M-2(eta(5)-E-5)(2) species. All the NICS values decrease in the order of Be-2(eta(5)-E-5)(2) > Mg-2(eta(5)-E-5)(2) > Ca-2(eta(5)-E-5)(2) except for the NICS (1.0) values of the M-2(eta(5)-Bi-5)(2) (M = Be, Mg, Ca) species. The absolute values of NICS (0.0), NICS (0.5) and NICS (1.0) for M-2(eta(5)-Sb-5)(2) are larger than those of the corresponding M-2(eta(5)-Bi-5)(2). (C) 2010 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000288834500013 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/72769]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zhang, Xiuhui |
| 作者单位 | 1.Beijing Inst Technol, Key Lab Cluster Sci, Minist Educ, Beijing 100081, Peoples R China 2.Beijing Inst Technol, Sch Chem Engn & Environm, Beijing 100081, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 4.Beijing Wuzi Univ, Logist Sch, Beijing 101149, Peoples R China 5.S China Normal Univ, Ctr Computat Quantum Chem, Guangzhou 510631, Guangdong, Peoples R China 6.Beijing Inst Technol, Inst Chem Phys, Beijing 100081, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Congzhi,Li, Nan,Xia, Yu,et al. Low-valent alkaline-earth metals in all-metal dinuclear metallocenes M-2(eta(5)-E-5)(2) (M = Be, Mg, Ca; E = Sb, Bi)[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,963(2-3):319-324. |
| APA | Wang, Congzhi.,Li, Nan.,Xia, Yu.,Zhang, Xiuhui.,Ge, Maofa.,...&Li, Qianshu.(2011).Low-valent alkaline-earth metals in all-metal dinuclear metallocenes M-2(eta(5)-E-5)(2) (M = Be, Mg, Ca; E = Sb, Bi).COMPUTATIONAL AND THEORETICAL CHEMISTRY,963(2-3),319-324. |
| MLA | Wang, Congzhi,et al."Low-valent alkaline-earth metals in all-metal dinuclear metallocenes M-2(eta(5)-E-5)(2) (M = Be, Mg, Ca; E = Sb, Bi)".COMPUTATIONAL AND THEORETICAL CHEMISTRY 963.2-3(2011):319-324. |
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来源：化学研究所
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