Investigation of cation-anion interaction in 1-(2-hydroxyethyl)-3-methylimidazolium-based ion pairs by density functional theory calculations and experiments
文献类型：期刊论文
| 作者 | Zhang SG(张世国); Qi XJ(亓秀娟) ; Ma XY(马祥元); Lu LJ(卢六斤); Zhang QH(张庆华); Deng YQ(邓友全)
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| 刊名 | Journal of Physical Organic Chemistry
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| 出版日期 | 2012 |
| 卷号 | 25期号:3页码:248-257 |
| 关键词 | calculation cation-anion interaction hydrogen bonding hydroxyl ionic liquids polarity |
| ISSN号 | 0894-3230 |
| 通讯作者 | 邓友全 |
| 英文摘要 | Gas-phase structure, hydrogen bonding, and cation–anion interactions of a series of 1-(2-hydroxyethyl)-3-methylimidazolium ([HOEMIm]+)-based ionic liquids (hereafter called hydroxyl ILs) with different anions (X = [NTf2]–, [PF6]–, [ClO4]–, [BF4]–, [DCA]–, [NO3]–, [AC]– and [Cl]–), as well as 1-ethyl-3-methylimizolium ([EMIm]+)-based ionic liquids (hereafter called nonhydroxyl ILs), were investigated by density functional theory calculations and experiments. Electrostatic potential surfaces and optimized structures of isolated ions, and ion pairs of all ILs have been obtained through calculations at the Becke, three-parameter, Lee–Yang–Parr/6-31 + G(d,p) level and their hydrogen bonding behavior was further studied by the polarity and Kamlet–Taft Parameters, and 1H-NMR analysis. In [EMIm]+-based nonhydroxyl ILs, hydrogen bonding preferred to be formed between anions and C2–H on the imidazolium ring, while in [HOEMIm]+-based hydroxyl ILs, it was replaced by a much stronger one that preferably formed between anions and OH. The O–H···X hydrogen bonding is much more anion-dependent than the C2–H···X, and it is weakened when the anion is changed from [AC]– to [NTf2]–. The different interaction between [HOEMIm]+ and variable anion involving O–H···X hydrogen bonding resulted in significant effect on their bulk phase properties such as 1H-NMR shift, polarity and hydrogen-bond donor ability (acidity, ![[alpha]](http://onlinelibrarystatic.wiley.com/undisplayable_characters/0003b1.gif) ). |
| 学科主题 | 物理化学与绿色催化 |
| 收录类别 | SCI |
| 资助信息 | the National Natural Science Foundation of China (No. 20533080);the supercomputing center;Computer Network Information Center (CNIC);Chinese Academy of Sciences (CAS) for Gaussian calculations |
| 语种 | 英语 |
| WOS记录号 | WOS:000300834400010 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://210.77.64.217/handle/362003/19536]  |
| 专题 | 兰州化学物理研究所_绿色化学研究发展中心 |
| 作者单位 | Chinese Acad Sci, Lanzhou Inst Chem Phys, Ctr Green Chem & Catalysis, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang SG,Qi XJ,Ma XY,et al. Investigation of cation-anion interaction in 1-(2-hydroxyethyl)-3-methylimidazolium-based ion pairs by density functional theory calculations and experiments[J]. Journal of Physical Organic Chemistry,2012,25(3):248-257. |
| APA | Zhang SG,Qi XJ,Ma XY,Lu LJ,Zhang QH,&Deng YQ.(2012).Investigation of cation-anion interaction in 1-(2-hydroxyethyl)-3-methylimidazolium-based ion pairs by density functional theory calculations and experiments.Journal of Physical Organic Chemistry,25(3),248-257. |
| MLA | Zhang SG,et al."Investigation of cation-anion interaction in 1-(2-hydroxyethyl)-3-methylimidazolium-based ion pairs by density functional theory calculations and experiments".Journal of Physical Organic Chemistry 25.3(2012):248-257. |
入库方式： OAI收割
来源：兰州化学物理研究所
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