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题名: Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria
作者: Hou, Bo1, 2; Yi, Pinggui2; Wang, Zhaoxu2; Zhang, Shuqun1; Zhao, Jinhua1; Mancera, Ricardo L.3; null(程永现)1; 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
学科分类: Chemistry
DOI: 10.1016/j.comptc.2014.07.012
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
文章类型: Article
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.
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
语种: 英语
WOS记录号: WOS:000342542600004
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/18398
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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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

Recommended Citation:
Hou,Bo;Yi,Pinggui;Wang,Zhaoxu;Zhang,Shuqun;Zhao,Jinhua;Mancera,Ricardo L.;Cheng,Yongxian;Zuo,Zhili.Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria,COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1046():20-24
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