Mutual Influence between Halogen Bonds and Cation-p Interactions: A Theoretical Study
文献类型：期刊论文
| 作者 | Lu, Yunxiang2,3; Liu, Yingtao1; Li, Haiying2,3; Zhu, Xiang2,3; Liu, Honglai2,3; Zhu, Weiliang1
|
| 刊名 | CHEMPHYSCHEM
 |
| 出版日期 | 2012-06-04 |
| 卷号 | 13期号:8页码:2154-2161 |
| 关键词 | ab initio calculations cation-p interactions cooperative effects diminutive effects halogen bonds |
| ISSN号 | 1439-4235 |
| DOI | 10.1002/cphc.201200035 |
| 文献子类 | Article |
| 英文摘要 | The interplay between halogen bonds and cationp interactions is investigated by ab initio calculations at the MP2 level of theory. Different energetic effects are observed in the studied complexes in which halogen bonds and cationp interactions coexist, which can be ascribed to the direction of charge transfer for the two interactions. These effects are analyzed in detail in terms of the structural, energetic, and charge-transfer properties of the complexes. In addition, the quantum theory of atoms in molecules is employed to characterize the interactions and to examine their enhancement and attenuation in terms of the variations in electron density at the bond and cage critical points. Finally, experimental evidence for a combination of the two interactions is obtained from the Cambridge Structural Database. |
| WOS关键词 | ANION-PI ; MOLECULAR-INTERACTIONS ; BENZENE COMPLEXES ; HYDROGEN ; COOPERATIVITY ; RECOGNITION ; INTERPLAY ; METAL ; MP2 |
| 资助项目 | Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[21103047] ; 111 Project of China[B08021] ; Fundamental Research Funds for the Central Universities of China[00000000] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000304439600025 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278044]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Lu, Yunxiang |
| 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, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 3.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Lu, Yunxiang,Liu, Yingtao,Li, Haiying,et al. Mutual Influence between Halogen Bonds and Cation-p Interactions: A Theoretical Study[J]. CHEMPHYSCHEM,2012,13(8):2154-2161. |
| APA | Lu, Yunxiang,Liu, Yingtao,Li, Haiying,Zhu, Xiang,Liu, Honglai,&Zhu, Weiliang.(2012).Mutual Influence between Halogen Bonds and Cation-p Interactions: A Theoretical Study.CHEMPHYSCHEM,13(8),2154-2161. |
| MLA | Lu, Yunxiang,et al."Mutual Influence between Halogen Bonds and Cation-p Interactions: A Theoretical Study".CHEMPHYSCHEM 13.8(2012):2154-2161. |
入库方式： OAI收割
来源：上海药物研究所
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