Is Free Cyclooctatetraene Dianion an Aromatic System? A Quantum Chemistry Study
文献类型：期刊论文
| 作者 | Cao Tingting2; Ma Yipei2; Yan Xiuhua1; Cheng Jiagao3; Luo Youhua2; He Liming2; Zhu Weiliang1,2
|
| 刊名 | CHINESE JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2009-10 |
| 卷号 | 27期号:10页码:1914-1918 |
| 关键词 | cyclooctatetraene aromaticity NICS HOMA dianion |
| ISSN号 | 1001-604X |
| DOI | 10.1002/cjoc.200990321 |
| 文献子类 | Article |
| 英文摘要 | To investigate whether free cyclooctatetraene dianion (COT2-) is aromatic, quantum chemistry methods were used to optimize its structure. based on the optimized structures, the natural population analysis (NPA) charge, bond order, delocalization energy, nucleus-independent chemical shift (NICS), and harmonic oscillator model of aromaticity (HOMA) values were computed by DFT-B3LYP method with basis set 6-311 + +G**, which shows that COT2- is not aromatic as it is not planar and has different bond lengths and bond orders, smallest delocalization energy and positive NICS values. To further confirm the finding, the changes of NICS and energy against ring distortion angle were scanned. The COT2- has positive NICS values all along the angle from 180 degrees to 120 degrees while other aromatic systems always have negative values. The energy scanning suggests that COT2- should have the weakest capability to maintain its planar structure. All the calculations strongly indicate that COT2- is not aromatic. This study also suggests that NICS scan might be a good approach to judge aromaticity. |
| WOS关键词 | PI ; COMPLEXES ; ATOMS ; NICS |
| 资助项目 | National Natural Science Foundation of China[20572117] ; National Natural Science Foundation of China[20802018] ; Natural Science Foundation of Shanghai[08ZR1406500] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| CSCD记录号 | CSCD:3731203 |
| WOS记录号 | WOS:000271755900012 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279111]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Cheng Jiagao |
| 作者单位 | 1.Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China; 3.E China Univ Sci & Technol, Sch Pharm, Shanghai Key Lab Chem Biol, Shanghai 200237, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Cao Tingting,Ma Yipei,Yan Xiuhua,et al. Is Free Cyclooctatetraene Dianion an Aromatic System? A Quantum Chemistry Study[J]. CHINESE JOURNAL OF CHEMISTRY,2009,27(10):1914-1918. |
| APA | Cao Tingting.,Ma Yipei.,Yan Xiuhua.,Cheng Jiagao.,Luo Youhua.,...&Zhu Weiliang.(2009).Is Free Cyclooctatetraene Dianion an Aromatic System? A Quantum Chemistry Study.CHINESE JOURNAL OF CHEMISTRY,27(10),1914-1918. |
| MLA | Cao Tingting,et al."Is Free Cyclooctatetraene Dianion an Aromatic System? A Quantum Chemistry Study".CHINESE JOURNAL OF CHEMISTRY 27.10(2009):1914-1918. |
入库方式： OAI收割
来源：上海药物研究所
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