Cation-pi complexes formed between cyclooctatetraene and alkaline earth metals: Predicted and recorded NMR features
文献类型：期刊论文
| 作者 | He, Lingyan1; Cheng, Jiagao2; Wang, Tao2; Li, Caimei2; Gong, Zhen1; Liu, Hong1 ; Zeng, Bu-Bing2; Jiang, Hualiang1; Zhu, Weiliang1,3
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| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2008-09-01 |
| 卷号 | 462期号:1-3页码:45-48 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2008.07.059 |
| 文献子类 | Article |
| 英文摘要 | The complexes formed by cyclooctatetraene (COT) and alkaline earth metals were theoretically studied but without convincible experimental evidence. To validate very strong cation-pi interaction in the complexes, the NMR properties are experimentally recorded and theoretically calculated in this study. The good agreement between the recorded C-13 NMR data and all the calculated results, including NMR chemical shift, interaction distances and strength, and atomic charge in DMSO at different theoretical levels by PCM method, strongly indicates that the complexes between COT and alkaline earth metal atoms do exist via strong cation-p interaction. (C) 2008 Elsevier B. V. All rights reserved. |
| WOS关键词 | MOLECULAR-ORBITAL METHODS ; DENSITY-FUNCTIONAL THEORY ; QUANTUM-CHEMISTRY ; BASIS-SETS ; BARIUM ; STRONTIUM ; EXCHANGE ; BENZENE ; CALCIUM ; ANION |
| 资助项目 | National Natural Science Foundation of China[20572117] ; Shanghai Key Basic RD[05JC14092] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000258828900011 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/272817]  |
| 专题 | 药物发现与设计中心 药物化学研究室 |
| 通讯作者 | Liu, Hong |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China; 2.E China Univ Sci & Technol, Sch Pharm, Shanghai 200237, Peoples R China; 3.E China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | He, Lingyan,Cheng, Jiagao,Wang, Tao,et al. Cation-pi complexes formed between cyclooctatetraene and alkaline earth metals: Predicted and recorded NMR features[J]. CHEMICAL PHYSICS LETTERS,2008,462(1-3):45-48. |
| APA | He, Lingyan.,Cheng, Jiagao.,Wang, Tao.,Li, Caimei.,Gong, Zhen.,...&Zhu, Weiliang.(2008).Cation-pi complexes formed between cyclooctatetraene and alkaline earth metals: Predicted and recorded NMR features.CHEMICAL PHYSICS LETTERS,462(1-3),45-48. |
| MLA | He, Lingyan,et al."Cation-pi complexes formed between cyclooctatetraene and alkaline earth metals: Predicted and recorded NMR features".CHEMICAL PHYSICS LETTERS 462.1-3(2008):45-48. |
入库方式： OAI收割
来源：上海药物研究所
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