Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria
文献类型：期刊论文
| 作者 | Hou, Bo1,2; Yi, Pinggui2; Wang, Zhaoxu2; Zhang, Shuqun1; Zhao, Jinhua1 ; Mancera, Ricardo L.3; Cheng, Yongxian1; Zuo, Zhili1
|
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2014-10-15 |
| 卷号 | 1046页码:20-24 |
| 关键词 | NICS ELF Heterobenzenes Global Aromaticity pi Aromaticity sigma Aromaticity |
| ISSN号 | 2210-271X |
| 产权排序 | 第一 |
| 通讯作者 | Yi,PG (reprint author),Hunan Univ Sci & Technol,Minist Educ,Key Lab Theoret Chem & Mol Simulat,Xiangtan 411201,Peoples R China. ; zuozhili@mail.kib.ac.cn |
| 英文摘要 | Aromaticity is a key concept in physical organic chemistry. The aromatic order of the classic heterobenzenes was reported in experiment early. However, the unambiguous criteria used to validate the aromaticity of that were controversial or inadequate in theory. In this work, the global aromaticity of the compounds has been studied using the ELF, NICS and ISE. NICS(max)(zz) was calculated based on the maximum NICS contribution to the out-of-plane zz tensor component. Two types of bonds are observed. The correlations between NICS(max)(sigma zz) and NICS(max)(pi zz) with respect to aromaticity are demonstrated, specifically between NICS(max)(pi zz), and ELF pi (cc = 0.98) for pi bonds. For a bonds, the different electron delocalization of sigma bonds out of the plane of the ring predicted well the discrepancies between NICS(max)(sigma zz) and ELF sigma. The sigma aromatic order of the classic heterobenzenes (C6H5N > C6H6 > C5H5P > C5H5As > C5H5Bi, C5H5Sb) was proved via the level of electronic delocalization. (C) 2014 Elsevier B.V. All rights reserved. |
| 学科主题 | Chemistry |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | ELECTRON LOCALIZATION FUNCTION ; INDEPENDENT CHEMICAL-SHIFTS ; EFFECTIVE CORE POTENTIALS ; TOPOLOGICAL ANALYSIS ; STABILIZATION ENERGIES ; MOLECULAR CALCULATIONS ; ORGANIC-MOLECULES ; DENSITY ; DELOCALIZATION ; SYSTEMS |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [21172066, 20772027]; State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences [P2013-ZZ05] |
| 语种 | 英语 |
| WOS记录号 | WOS:000342542600004 |
| 公开日期 | 2014-11-25 |
| 源URL | [http://ir.kib.ac.cn/handle/151853/18398]  |
| 专题 | 昆明植物研究所_植物化学与西部植物资源持续利用国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650201, Peoples R China 2.Hunan Univ Sci & Technol, Minist Educ, Key Lab Theoret Chem & Mol Simulat, Xiangtan 411201, Peoples R China 3.Curtin Univ, CHIRI Biosci, Sch Biomed Sci, Perth, WA 6845, Australia |
| 推荐引用方式 GB/T 7714 | Hou, Bo,Yi, Pinggui,Wang, Zhaoxu,et al. Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1046:20-24. |
| APA | Hou, Bo.,Yi, Pinggui.,Wang, Zhaoxu.,Zhang, Shuqun.,Zhao, Jinhua.,...&Zuo, Zhili.(2014).Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1046,20-24. |
| MLA | Hou, Bo,et al."Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1046(2014):20-24. |
入库方式： OAI收割
来源：昆明植物研究所
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。