Theoretical and crystallographic data investigations of noncovalent S center dot center dot center dot O interactions
文献类型：期刊论文
| 作者 | Lu Junming2,3; Lu Yunxiang2,3; Yang Subin2,3; Zhu Weiliang1,2,3
|
| 刊名 | STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2011-08 |
| 卷号 | 22期号:4页码:757-763 |
| 关键词 | sigma-hole AIM NBO ESP Anti-bonding orbital |
| ISSN号 | 1040-0400 |
| DOI | 10.1007/s11224-011-9751-x |
| 文献子类 | Article |
| 英文摘要 | Weak S center dot center dot center dot O bonding, a specific noncovalent interaction, plays crucial roles in fields as diverse as molecular recognition, crystal engineering, and biological systems. This article presents an ab initio investigation of a series of dimeric complexes formed between formaldehyde and several sulfur-containing molecules as electron accepters. The bond-length change, interaction energy, topological property of the electron density, and charge transfer of these S center dot center dot center dot O bonds have been systematically investigated. Moreover, a comprehensive search for nonbonded S center dot center dot center dot O interactions in proteins was also performed. It was found that the O atom shows a strong intrinsic tendency to approach S from the backside of the R-S bond (in the sigma(s)* direction); the S atom tends to approach the O atom either from the orientation of the lone pair of O (in the n(o) direction) or from the vertical direction (in the pi(o) direction). Besides, the linearity of this interaction was further substantiated by the statistical study. As suggested by the results presented in this study, S center dot center dot center dot O contacts may control protein structures to some extent and the unique directional properties of S center dot center dot center dot O interactions could be applied in supermolecular assembly and biological design. |
| WOS关键词 | AB-INITIO ; DIHYDROGEN BOND ; HALOGEN BONDS ; SIGMA-HOLE ; ENERGIES ; HYDROGEN ; BINDING ; SULFUR ; MOLECULES ; RECEPTOR |
| 资助项目 | National Natural Science Foundation of China[20721003] ; MOST[2007DBF30370] ; CAS[KSCX2-YW-R-18] |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000292556800003 |
| 出版者 | SPRINGER/PLENUM PUBLISHERS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278464]  |
| 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, Sch Sci, 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 Junming,Lu Yunxiang,Yang Subin,et al. Theoretical and crystallographic data investigations of noncovalent S center dot center dot center dot O interactions[J]. STRUCTURAL CHEMISTRY,2011,22(4):757-763. |
| APA | Lu Junming,Lu Yunxiang,Yang Subin,&Zhu Weiliang.(2011).Theoretical and crystallographic data investigations of noncovalent S center dot center dot center dot O interactions.STRUCTURAL CHEMISTRY,22(4),757-763. |
| MLA | Lu Junming,et al."Theoretical and crystallographic data investigations of noncovalent S center dot center dot center dot O interactions".STRUCTURAL CHEMISTRY 22.4(2011):757-763. |
入库方式： OAI收割
来源：上海药物研究所
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