Which kind of binuclear sandwich-like compound is more stable in M-2(eta(4)-E-4)(2) (M = B, Al, Ga; E = XYZ = BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex?
文献类型：期刊论文
| 作者 | Zhang, Xiuhui4,5; Peng, Aiping4,5; Li, Qianshu2,5; Hu, Haixiang1; Ji, Lin3 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2012 |
| 卷号 | 996页码:37-43 |
| 关键词 | Density functional theory Binuclear sandwich-like compounds Bonding characters Aromaticity Thermodynamic stability |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2012.07.010 |
| 英文摘要 | To investigate the difference between the non-metal centered and metal centered binuclear sandwich-like compounds, a series of novel non-metal centered and metal centered binuclear sandwich-like complexes M-2(eta(4) - E-4)(2) (M = B, Al, Ga; E = XYZ = BCO, BNN, CBO) have been studied by the density functional theory (OFT). The bonding characters of each species are discussed by the natural bond orbital (NBO), atoms in molecules (AIM) and molecular orbitals (MO) analysis. The aromaticity of the stable structures is analysized by the criterion of the nucleus-independent chemical shifts (NICS). The thermodynamic stabilities of M-2(eta(4) - E-4)(2) are investigated by the dissociation reactions and isomerization reactions. It is found that the E-4(2-) rings as the ligands can form the stable binuclear sandwich-like complexes, and the synthesis of M-2(eta(4) - E-4)(2) in future is desirable. Moreover, the non-metal centered sandwich-like compounds are more stable than the metal centered ones and the CBO-based compounds are energetically favored than their BCO-based isomers. The main difference of the bonding nature between the non-metal centered and metal centered binuclear sandwich-like complex is the interaction between the centered atoms and the ligands: one is predominantly covalent and the other is mainly ionic. (c) 2012 Elsevier B.V. All rights reserved. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000308904400005 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/3363]  |
| 专题 | 岩土力学所知识全产出_期刊论文 国家重点实验室知识产出_期刊论文 |
| 作者单位 | 1.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn ; 2.S China Normal Univ, Ctr Computat Quantum Chem, MOE Key Lab Theoret Chem Environm ; 3.Capital Normal Univ, Dept Chem 4.Beijing Inst Technol, Sch Chem ; 5.Beijing Inst Technol, State Key Lab Explos Sci & Technol ; |
| 推荐引用方式 GB/T 7714 | Zhang, Xiuhui,Peng, Aiping,Li, Qianshu,et al. Which kind of binuclear sandwich-like compound is more stable in M-2(eta(4)-E-4)(2) (M = B, Al, Ga; E = XYZ = BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex?[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,996:37-43. |
| APA | Zhang, Xiuhui,Peng, Aiping,Li, Qianshu,Hu, Haixiang,&Ji, Lin.(2012).Which kind of binuclear sandwich-like compound is more stable in M-2(eta(4)-E-4)(2) (M = B, Al, Ga; E = XYZ = BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex?.COMPUTATIONAL AND THEORETICAL CHEMISTRY,996,37-43. |
| MLA | Zhang, Xiuhui,et al."Which kind of binuclear sandwich-like compound is more stable in M-2(eta(4)-E-4)(2) (M = B, Al, Ga; E = XYZ = BCO, BNN, CBO), the metal centered or the non-metal centered sandwich-like complex?".COMPUTATIONAL AND THEORETICAL CHEMISTRY 996(2012):37-43. |
入库方式： OAI收割
来源：武汉岩土力学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。