文献类型：期刊文献

英文题名：Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds

作者：Zhao, Chengxi[1,2];Lu, Yunxiang[1,2];Zhu, Zhengdan[3];Liu, Honglai[1,2]

机构：[1]East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Dept Chem, 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

年份：2018

卷号：122

期号：22

起止页码：5058

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20182105219081);WOS:【SCI-EXPANDED(收录号:WOS:000435019300017)】；

基金：This work was supported by the National Natural Science Foundation of China (21473054).

语种：英文

外文关键词：Group theory - Complexation - Density functional theory - Atoms - Electrons - Magnetic moments - Probes - Electron spin resonance spectroscopy - Electrospinning - Ions

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.