Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds
文献类型：期刊论文
| 作者 | Zhao, Chengxi1,2; Lu, Yunxiang1,2; Zhu, Zhengdan3; Liu, Honglai1,2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2018-06-07 |
| 卷号 | 122期号:22页码:5058-5068 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.8b03385 |
| 文献子类 | Article |
| 英文摘要 | In this work, halogen bonding interactions in the complexes of two new nitroxide radicals, which contain both a halogen-bond-donor group and an electron-spin resonance -active radical unit, were investigated using density functional theory calculations. For comparison, the corresponding hydrogen-bonded complexes were also examined. Halogen bonds in these systems are predicted to be linear and much stronger than hydrogen bonds. To further understand the nature of these interactions, many theoretical methods, such as atoms in molecules, noncovalent interaction index, localized orbital locator, energy decomposition analysis, electron density difference, and electron spin densities, were employed. Compared with hydrogen bonds, halogen bonds have more open shell and covalent interaction components. Particularly, the formation of halogen bonds changes the ratio of different conformations, leading to spin density shift on certain atoms. The results reported herein will assist in the design of new functional probes for the detection of halogen bonding. |
| WOS关键词 | TRANSITION-METAL-COMPLEXES ; MAIN-GROUP THERMOCHEMISTRY ; NONCOVALENT INTERACTIONS ; DENSITY FUNCTIONALS ; CHEMICAL VALENCE ; STATE METHOD ; BASIS-SETS ; MOLECULES ; CHARGE ; CHALCOGEN |
| 资助项目 | National Natural Science Foundation of China[21473054] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000435019300017 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279711]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.East China Univ Sci & Technol, Sch Chem & Mol Engn, Dept Chem, Shanghai 200237, Peoples R China; 2.East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 3.Chinese Acad Sci, CAS Key Lab Receptor Res, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Chengxi,Lu, Yunxiang,Zhu, Zhengdan,et al. Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(22):5058-5068. |
| APA | Zhao, Chengxi,Lu, Yunxiang,Zhu, Zhengdan,&Liu, Honglai.(2018).Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds.JOURNAL OF PHYSICAL CHEMISTRY A,122(22),5058-5068. |
| MLA | Zhao, Chengxi,et al."Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds".JOURNAL OF PHYSICAL CHEMISTRY A 122.22(2018):5058-5068. |
入库方式： OAI收割
来源：上海药物研究所
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