From Atomic to Molecular Anions: A Neutral Receptor Captures Cyanide Using Strong C-H Hydrogen Bonds
文献类型：期刊论文
| 作者 | Ramabhadran, Raghunath O.1; Hua, Yuran1; Li, Yong-jun2; Flood, Amar H.1; Raghavachari, Krishnan1 |
| 刊名 | CHEMISTRY-A EUROPEAN JOURNAL
 |
| 出版日期 | 2011-08-01 |
| 卷号 | 17期号:33页码:9123-9129 |
| 关键词 | Anions Cyanide Binding Macrocycles Molecular Modeling Receptors |
| ISSN号 | 0947-6539 |
| DOI | 10.1002/chem.201100793 |
| 英文摘要 | The multifaceted character of cyanide as an acceptor of hydrogen bonds from a receptor has been examined for the first time using electronic-structure theory and spectroscopic measurements (UV/Vis and NMR titrations). Motivated by the similar size and charge of the cyanide pseudohalide and the monoatomic chloride ion, strong interactions of cyanide with a rigid macrocyclic triazolophane receptor have been predicted by theory and confirmed by experimental findings. It was found that both anions bind with similar strength in the gas phase (computed) and in the solution phase (experimental) via C-H hydrogen bonds. Theoretical calculations predict that the heterodiatomic cyanide prefers to bind in the plane of the macrocycle along the north-south axis. Examination of the possible binding modes reveal low computed barriers for in-plane rotation. The predicted model is consistent with the experimental data. Overall, the binding of a molecular anion within the cavity of a triazolophane receptor has been characterized where the computed and experimental binding energies are consistent with the classification of cyanide as a pseudohalide in the context of supramolecular chemistry. |
| 语种 | 英语 |
| WOS记录号 | WOS:000294706200017 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/71539]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Raghavachari, Krishnan |
| 作者单位 | 1.Indiana Univ, Dept Chem, Bloomington, IN 47405 USA 2.Chinese Acad Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ramabhadran, Raghunath O.,Hua, Yuran,Li, Yong-jun,et al. From Atomic to Molecular Anions: A Neutral Receptor Captures Cyanide Using Strong C-H Hydrogen Bonds[J]. CHEMISTRY-A EUROPEAN JOURNAL,2011,17(33):9123-9129. |
| APA | Ramabhadran, Raghunath O.,Hua, Yuran,Li, Yong-jun,Flood, Amar H.,&Raghavachari, Krishnan.(2011).From Atomic to Molecular Anions: A Neutral Receptor Captures Cyanide Using Strong C-H Hydrogen Bonds.CHEMISTRY-A EUROPEAN JOURNAL,17(33),9123-9129. |
| MLA | Ramabhadran, Raghunath O.,et al."From Atomic to Molecular Anions: A Neutral Receptor Captures Cyanide Using Strong C-H Hydrogen Bonds".CHEMISTRY-A EUROPEAN JOURNAL 17.33(2011):9123-9129. |
入库方式： OAI收割
来源：化学研究所
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