Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor
文献类型：期刊论文
| 作者 | Wang, Jing2; Gu, Jiande1 ; Hossain, Md. Alamgir3; Leszczynski, Jerzy2
|
| 刊名 | CRYSTALS
 |
| 出版日期 | 2016-03 |
| 卷号 | 6期号:3 |
| 关键词 | hydrogen bonds halides azamacrocyclic receptor DFT |
| ISSN号 | 2073-4352 |
| DOI | 10.3390/cryst6030031 |
| 文献子类 | Article |
| 英文摘要 | Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory and the electron density difference maps were applied for characterizing the hydrogen bond patterns. The results suggest that the fluoride complex has a unique binding pattern which shows a hydrogen bond augmented with ionic bond characteristics. |
| WOS关键词 | DENSITY FUNCTIONALS ; AB-INITIO ; NONCOVALENT INTERACTIONS ; HALIDE ANIONS ; RECOGNITION ; COMPLEXES ; BINDING ; WATER ; THERMOCHEMISTRY ; MOLECULES |
| 资助项目 | NSF CREST Interdisciplinary Nanotoxicity Center NSF-CREST-Grant[HRD-0833178] ; NSF-EPSCoR Award[362492-190200-01-0903787] ; National Science Foundation[OCI-1053575] ; XSEDE award[DMR110088] |
| WOS研究方向 | Crystallography ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000373533400001 |
| 出版者 | MDPI AG |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/276112]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 |
| 通讯作者 | Leszczynski, Jerzy |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 2.Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA; 3.Jackson State Univ, Dept Chem & Biochem, Jackson, MS 39217 USA |
| 推荐引用方式 GB/T 7714 | Wang, Jing,Gu, Jiande,Hossain, Md. Alamgir,et al. Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor[J]. CRYSTALS,2016,6(3). |
| APA | Wang, Jing,Gu, Jiande,Hossain, Md. Alamgir,&Leszczynski, Jerzy.(2016).Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor.CRYSTALS,6(3). |
| MLA | Wang, Jing,et al."Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor".CRYSTALS 6.3(2016). |
入库方式： OAI收割
来源：上海药物研究所
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