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

doi:10.1021/acs.jpca.8b03385

	Theoretical Exploration of Halogen Bonding Interactions in the Complexes of Novel Nitroxide Radical Probes and Comparison with Hydrogen Bonds
	Zhao, Chengxi 1,2; Lu, Yunxiang 1,2; Zhu, Zhengdan 3; Liu, Honglai 1,2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	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.
资助项目	National Natural Science Foundation of China[21473054]
WOS关键词	TRANSITION-METAL-COMPLEXES ; MAIN-GROUP THERMOCHEMISTRY ; NONCOVALENT INTERACTIONS ; DENSITY FUNCTIONALS ; CHEMICAL VALENCE ; STATE METHOD ; BASIS-SETS ; MOLECULES ; CHARGE ; CHALCOGEN
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000435019300017
内容类型	期刊论文
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.