A series of novel sandwich complexes: MQ(eta(4)-E-4)(2) (M = Be or Mg; Q = C or Si; E = P, As, Sb or Bi) with donor-acceptor bonds
文献类型：期刊论文
| 作者 | Hu, Haixiang2; Zang, Lihong1; Zhang, Weina2; Li, Xiaochun2
|
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2015 |
| 卷号 | 1058页码:41-49 |
| 关键词 | Sandwich-like compound Donor-acceptor bond Ionic pi aromaticity |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2015.01.023 |
| 英文摘要 | A series of sandwich-like compounds MQ(eta(4)-E-4)(2) (M = Be or Mg; Q = Cot Si; E = P, As, Sb, or Bi) with centered donor acceptor bond Q M are investigated at the B3LYP/6-311+G(d)/SDD and M06-2x/6-311+G(d)/SDD levels of theory. The C-4v staggered conformations are predicted to be more stable than the eclipsed ones. Wiberg bond index, electron density and Laplacian of electron density were computed, which can provide an indication of the strength and the character of the bonds. The results indicate that the donor-acceptor Q-M bonds in these complexes (with Wiberg bond index values 0.153-0.203, small electron density values less than 0.1 au and positive Laplacian of electron density) are all ionic, and the C-Be bonds with relatively larger electron density are stronger than the Si Mg bonds. The bonds between M and E-4(2-) are ionic, whereas the Q-ligand bonds are covalent. The dissociation reactions show that these complexes are stable, and BeC(eta(4)-E-4)(2) with C-Be bond dissociation energies (DE) close to the Zn-Zn bond DE in the synthesized Zn-2(eta(5)-C5Me5)(2), may be synthesized in future experiments. Nucleus-independent chemical shift values suggest that the rings bonded to the donor atom have strong pi aromaticity. (C) 2015 Elsevier B.V. All rights reserved. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000352330100006 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.198/handle/2S6PX9GI/3713]  |
| 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.SIPO, Patent Examinat Cooperat Jiangsu Ctr, Patent Off 2.Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn ; |
| 推荐引用方式 GB/T 7714 | Hu, Haixiang,Zang, Lihong,Zhang, Weina,et al. A series of novel sandwich complexes: MQ(eta(4)-E-4)(2) (M = Be or Mg; Q = C or Si; E = P, As, Sb or Bi) with donor-acceptor bonds[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2015,1058:41-49. |
| APA | Hu, Haixiang,Zang, Lihong,Zhang, Weina,&Li, Xiaochun.(2015).A series of novel sandwich complexes: MQ(eta(4)-E-4)(2) (M = Be or Mg; Q = C or Si; E = P, As, Sb or Bi) with donor-acceptor bonds.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1058,41-49. |
| MLA | Hu, Haixiang,et al."A series of novel sandwich complexes: MQ(eta(4)-E-4)(2) (M = Be or Mg; Q = C or Si; E = P, As, Sb or Bi) with donor-acceptor bonds".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1058(2015):41-49. |
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。