| Investigation of cation-anion interaction in 1-(2-hydroxyethyl)-3-methylimidazolium-based ion pairs by density functional theory calculations and experiments | |
| Department | 绿色化学研究发展中心 |
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); Deng YQ(邓友全)
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| 2012 | |
| Source Publication | Journal of Physical Organic Chemistry
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| ISSN | 0894-3230 |
| Volume | 25Issue:3Pages:248-257 |
| Abstract | 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) ). |
| Keyword | Calculation Cation-anion Interaction Hydrogen Bonding Hydroxyl Ionic Liquids Polarity |
| Subject Area | 物理化学与绿色催化 |
| DOI | 10.1002/poc.1901 |
| Funding Organization | 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 |
| Indexed By | SCI |
| If | 1.578 |
| Language | 英语 |
| Funding Project | 绿色催化课题组 |
| compositor | 第一作者单位 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.licp.cn/handle/362003/19536 |
| Collection | 绿色化学研究发展中心 |
| Corresponding Author | Deng YQ(邓友全) |
| Affiliation | Chinese Acad Sci, Lanzhou Inst Chem Phys, Ctr Green Chem & Catalysis, Lanzhou 730000, Peoples R China |
| Recommended Citation 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.,...&邓友全.(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. |
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| Zhang_et_al-2012-Jou（678KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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