The Interactions between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study

doi:10.1021/acs.jpca.6b05770

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	The Interactions between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study
	Zhang, Shaoze 1,4; Wang, Guimin 2,3; Lu, Yunxiang 1,4; Zhu, Weiliang2,3 ; Peng, Changjun 1,4; Liu, Honglai 1,4
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2016-08-04
卷号	120 期号:30 页码:6089-6102
ISSN号	1089-5639
DOI	10.1021/acs.jpca.6b05770
文献子类	Article
英文摘要	In this work, the interactions between imidazolium-based ionic liquids and some stable radicals based on 2,2,6,6-tetramethylpiperidine-1-yloxyl (TEMPO) have been systematically investigated using density functional theory calculations at the level of M06-2x. Several different substitutions, such as hydrogen. bonding forrnation substituent (OH) and ionic substituents (N(CH3)(3)(+) and OSO3-), are presented at the 4-position of the spin probe, which leads to additional hydrogen bonds or ionic interactions between these substitutions and ionic liquids. The interactions in the systems of the radicals containing ionic substitutions with ionic liquids are predicted much stronger than those in the systems of neutral radicals, resulting in a significant reduction of the mobility of ionic radicals in ionic liquids. To further understand the nature of these interactions, the natural bond order, atoms in molecules, noncovalent interaction index, electron density difference, energy decomposition analysis, and charge decomposition analysis schemes were employed. The additional ionic interactions between ionic radicals and counterions in ionic liquids are dominantly contributed from the electrostatic term, while the orbital interaction plays a major role in other interactions. The results reported herein are important to understand radical processes ionic liquids and will be very useful in the design of task-specific ionic liquids to make the processes more efficient.
资助项目	National Basic Research Program of China[2015CB251401] ; National Natural Science Foundation of China[21473054] ; Fundamental Research Funds for the Central Universities of China[00000000]
WOS关键词	MAIN-GROUP THERMOCHEMISTRY ; TRANSITION-STATE METHOD ; ANION-PI INTERACTIONS ; SOMO-HOMO CONVERSION ; DENSITY FUNCTIONALS ; NONCOVALENT INTERACTIONS ; ELECTRON-DENSITIES ; CHARGE-DENSITY ; SPIN-EXCHANGE ; BASIS-SETS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000381236200015
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/275932]
专题	药物发现与设计中心
通讯作者	Lu, Yunxiang
作者单位	1.East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China; 2.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China; 4.East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;
推荐引用方式 GB/T 7714	Zhang, Shaoze,Wang, Guimin,Lu, Yunxiang,et al. The Interactions between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2016,120(30):6089-6102.
APA	Zhang, Shaoze,Wang, Guimin,Lu, Yunxiang,Zhu, Weiliang,Peng, Changjun,&Liu, Honglai.(2016).The Interactions between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study.JOURNAL OF PHYSICAL CHEMISTRY A,120(30),6089-6102.
MLA	Zhang, Shaoze,et al."The Interactions between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study".JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016):6089-6102.