Citation: LI Wei, ZHANG Jing, QI Chuan-Song. Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids[J]. Acta Physico-Chimica Sinica, ;2015, 31(9): 1690-1698. doi: 10.3866/PKU.WHXB201507071 shu

Quantum Chemistry Calculations of Ion Cluster Models of EMIM Ionic Liquids

1.
1 College of Chemical Engineering, Beijing Institute of Petro-Chemical Technology, Beijing 102617, P. R. China;
2 College of Materials Science and Optoelectronics Technology, University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 30 March 2015
Available Online: 7 July 2015
Fund Project: 北京石油化工学院优秀学科带头人培育计划(BIPT-BPOAL-2014)资助项目 (BIPT-BPOAL-2014)

Different types of 1-ethyl-3-methylimidazolium (EMIM) ionic liquid compounds, including halides, tetrafluoroborate, tribromide, diiodobromate, chloroaluminate, and bromine aluminate, have been investigated using quantum chemical calculations. First, geometry optimizations of the ion systems, including {[EMIM]X_n}^(n-1)- (X = Cl, Br, I, BF₄, AlCl₄, AlBr₄, Br₃, IBrI, FHF; n = 2, 3) and {[EMIM]₂X_n'}^(n'-2)- (n' = 3, 4, 5), were performed using the density functional theory (DFT) B3LYP method together with the 6-311++G(d,p) (6-311G(d,p) for I) basis set. The vibrational spectra were also calculated for the EMIM halides and tetrafluoroborate. The obtained structures and vibrational spectra were consistent with experimental results. In addition, a linear correlation between melting point and interaction energy was obtained for the {[EMIM]₂X_n'}^(n'-2)- models of the compounds studied.
- Density functional theory,
- Imidazolium ionic liquid,
- Interaction energy,
- Ion cluster,
- Melting point
1. [1]
  
  (1) Rogers, R. D.; Seddon, K. R. Science 2003, 302, 792. doi: 10.1126/science.1090313
2. [2]
  (2) Li, R. X. Green Solvent—the Synthesis and Application of Ionic Liquids; Chemical In dustry Press: Beijing, 2004. [李汝雄. 绿色溶剂—离子液体的合成与应用. 北京: 化学工业出版社, 2004.]
3. [3]
  (3) Zhang, S. J.; Lü, X. M. Ionic Liquids—from Fundamentals to Applications; Scientific Publish Ltd.: Beijing, 2006. [张锁江, 吕兴梅. 离子液体—从基础研究到工业应用. 北京: 科学出版社, 2006.]
4. [4]
  (4) Hallet, J. P.; Welton, T. Chem. Rev. 2011, 111, 3508. doi: 10.1021/cr1003248
5. [5]
  (5) Li, W.; Wu, X. M.; Qi, C. S.; Rong, H.; ng, L. F. J. Mol. Struct.: Theochem 2010, 942, 19. doi: 10.1016/j.theochem. 2009.11.027
6. [6]
  (6) Li, W.; Qi, C. S.; Wu, X. M.; Rong, H.; ng, L. F. Acta Phys. -Chim. Sin. 2011, 27, 2059. [李巍, 戚传松, 吴新民, 荣华, 龚良发. 物理化学学报, 2011, 27, 2059.] doi: 10.3866/PKU. WHXB20110914
7. [7]
  (7) Li, W.; Qi, C. S.; Rong, H.; Wu, X. M.; ng, L. F. Chem. Phys. Lett. 2012, 542, 26. doi: 10.1016/j.cplett.2012.05.072
8. [8]
  (8) Wu, Y.; Zhang, T. T. J. Phys. Chem. A 2009, 113, 12995. doi: 10.1021/jp906465h
9. [9]
  (9) Mohajeri, A.; Ashrafi, A. J. Phys. Chem. A 2011, 115, 6589. doi: 10.1021/jp1093965
10. [10]
  (10) Turner, E. A.; Pye, C. C.; Singer, R. D. J. Phys. Chem. A 2003, 107, 2277. doi: 10.1021/jp021694w
11. [11]
  (11) Katsyuba, S. A.; Zvereva, E. E.; Vidis, A.; Dyson, P. J. J. Phys. Chem. A 2007, 111, 352. doi: 10.1021/jp064610i
12. [12]
  (12) Xiao, X.; Guo, M.; Pei, Y.; Zheng, Y. Spectrochimica Acta Part A 2011, 78, 1492.
13. [13]
  (13) Rao, S. S.; Gejji, S. P. Computational and Theoretical Chemistry 2015, 1057, 24. doi: 10.1016/j.comptc.2015.01.012
14. [14]
  (14) García, G.; Atilhan, M.; Aparicio, S. Chem. Phys. Lett. 2014, 610-611, 267.
15. [15]
  (15) Katritzky, A. R.; Lomaka, A.; Petrukhin, R.; Jain, R.; Karelson, M.; Visser, A. E.; Rogers, R. D. J. Chem. Inf. Comput. Sci. 2002, 42, 71. doi: 10.1021/ci0100503
16. [16]
  (16) Zhang, S. J.; Sun, N.; He, X. Z.; Lu, X. M.; Zhang, X. P. J. Phys. Chem. Ref. Data 2006, 35, 1475. doi: 10.1063/1.2204959
17. [17]
  (17) Varnek, A.; Kireeva, N.; Tetko, I. V.; Baskin, I. I.; Solov'ev, V. P. J. Chem. Inf. Model. 2007, 47, 1111. doi: 10.1021/ci600493x
18. [18]
  (18) Ren, Y. Y.; Qin, J.; Liu, H. X.; Yao, X. J.; Liu, M. C. QSAR Comb. Sci. 2009, 28, 1237. doi: 10.1002/qsar.v28:11/12
19. [19]
  (19) Kowsari, M. H.; Alavi, S.; Najafi, B.; Gholizadeh, K.; Dehghanpisheh, E.; Ranjbar, F. Phys. Chem. Chem. Phys. 2011, 13, 8826. doi: 10.1039/c0cp02581j
20. [20]
  (20) He, L.; Tao, G. H.; Parrish, D. A.; Shreeve, J. M. J. Phys. Chem. B 2009, 113, 15162. doi: 10.1021/jp905079e
21. [21]
  (21) Rahman, M. B. A.; Jumbri, K.; Basri, M.; Abdulmalek, E.; Sirat, K.; Salleh, A. B. Molecules 2010, 15, 2388. doi: 10.3390/molecules15042388
22. [22]
  (22) The Reaxys Database, http://www.reaxys.com.
23. [23]
  (23) Hu, S. Z.; Zhou, Z. H.; Cai, Q. R. Acta Phys. -Chim. Sin. 2003, 19, 1073. [胡盛志, 周朝晖, 蔡启瑞. 物理化学学报, 2003, 19, 1073.] doi: 10.3866/PKU.WHXB20031118
24. [24]
  (24) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03, Revision E.01; Gaussian Inc.: Wallingford, CT, 2004.
25. [25]
  (25) Morrow, T. I.; Maginn, E. J. J. Phys. Chem. B 2002, 106, 12807. doi: 10.1021/jp0267003
26. [26]
  (26) van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873. doi: 10.1021/cr00031a007
27. [27]
  (27) Jansen, H. B.; Ros, P. Chem. Phys. Lett. 1969, 3, 140. doi: 10.1016/0009-2614(69)80118-1
28. [28]
  (28) Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553. doi: 10.1080/00268977000101561
29. [29]
  (29) Dymek, C. J.; Grossie, D. A.; Fratini, A. V. J. Mol. Struct. 1989, 213, 25. doi: 10.1016/0022-2860(89)85103-8
30. [30]
  (30) Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502. doi: 10.1021/jp960976r
31. [31]
  (31) Elaiwi, A.; Hitchcock, P. B.; Seddon, K. R.; Srinivasan, N.; Tan, Y. M.; Welton, T.; Zora, J. A. J. Chem. Soc. Dalton Trans. 1995, 3467.
32. [32]
  (32) Wang, J.; Yang, X. Z.; Wu, S. D.; Li, G. S. Properties and Applications of Ionic Liquids; China Textile & Apparel Press: Beijing, 2006. [王军, 杨许召, 吴诗德, 李刚森. 离子液体的性能及应用. 北京: 中国纺织出版社, 2006.]
1. [1]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
2. [2]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
3. [3]
  Wenjun Zheng . Application in Inorganic Synthesis of Ionic Liquids. University Chemistry, 2024, 39(8): 163-168. doi: 10.3866/PKU.DXHX202401020
4. [4]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
5. [5]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
6. [6]
  Xuyang Wang , Jiapei Zhang , Lirui Zhao , Xiaowen Xu , Guizheng Zou , Bin Zhang . Theoretical Study on the Structure and Stability of Copper-Ammonia Coordination Ions. University Chemistry, 2024, 39(3): 384-389. doi: 10.3866/PKU.DXHX202309065
7. [7]
  Yingran Liang , Fei Wang , Jiabao Sun , Hongtao Zheng , Zhenli Zhu . Construction and Application of a New Experimental Device for Determination of Alkaline Metal Elements by Plasma Atomic Emission Spectrometry Based on Solution Cathode Glow Discharge: An Alternative Approach for Fundamental Teaching Experiments in Emission Spectroscopy. University Chemistry, 2024, 39(5): 380-387. doi: 10.3866/PKU.DXHX202312024
8. [8]
  Hong LI , Xiaoying DING , Cihang LIU , Jinghan ZHANG , Yanying RAO . Detection of iron and copper ions based on gold nanorod etching colorimetry. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 953-962. doi: 10.11862/CJIC.20230370
9. [9]
  Rui Li , Huan Liu , Yinan Jiao , Shengjian Qin , Jie Meng , Jiayu Song , Rongrong Yan , Hang Su , Hengbin Chen , Zixuan Shang , Jinjin Zhao . 卤化物钙钛矿的单双向离子迁移. Acta Physico-Chimica Sinica, 2024, 40(11): 2311011-. doi: 10.3866/PKU.WHXB202311011
10. [10]
  Doudou Qin , Junyang Ding , Chu Liang , Qian Liu , Ligang Feng , Yang Luo , Guangzhi Hu , Jun Luo , Xijun Liu . Addressing Challenges and Enhancing Performance of Manganese-based Cathode Materials in Aqueous Zinc-Ion Batteries. Acta Physico-Chimica Sinica, 2024, 40(10): 2310034-. doi: 10.3866/PKU.WHXB202310034
11. [11]
  Feiya Cao , Qixin Wang , Pu Li , Zhirong Xing , Ziyu Song , Heng Zhang , Zhibin Zhou , Wenfang Feng . Magnesium-Ion Conducting Electrolyte Based on Grignard Reaction: Synthesis and Properties. University Chemistry, 2024, 39(3): 359-368. doi: 10.3866/PKU.DXHX202308094
12. [12]
  Dongqi Cai , Fuping Tian , Zerui Zhao , Yanjuan Zhang , Yue Dai , Feifei Huang , Yu Wang . Exploration of Factors Influencing the Determination of Ion Migration Number by Hittorf Method. University Chemistry, 2024, 39(4): 94-99. doi: 10.3866/PKU.DXHX202310031
13. [13]
  Jiayu Tang , Jichuan Pang , Shaohua Xiao , Xinhua Xu , Meifen Wu . Improvement for Measuring Transference Numbers of Ions by Moving-Boundary Method. University Chemistry, 2024, 39(5): 193-200. doi: 10.3866/PKU.DXHX202311021
14. [14]
  Yifeng Xu , Jiquan Liu , Bin Cui , Yan Li , Gang Xie , Ying Yang . “Xiao Li’s School Adventures: The Working Principles and Safety Risks of Lithium-ion Batteries”. University Chemistry, 2024, 39(9): 259-265. doi: 10.12461/PKU.DXHX202404009
15. [15]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
16. [16]
  Wendian XIE , Yuehua LONG , Jianyang XIE , Liqun XING , Shixiong SHE , Yan YANG , Zhihao HUANG . Preparation and ion separation performance of oligoether chains enriched covalent organic framework membrane. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1528-1536. doi: 10.11862/CJIC.20240050
17. [17]
  Qingtang ZHANG , Xiaoyu WU , Zheng WANG , Xiaomei WANG . Performance of nano Li₂FeSiO₄/C cathode material co-doped by potassium and chlorine ions. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1689-1696. doi: 10.11862/CJIC.20240115
18. [18]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149
19. [19]
  Siyu Zhang , Kunhong Gu , Bing'an Lu , Junwei Han , Jiang Zhou . Hydrometallurgical Processes on Recycling of Spent Lithium-lon Battery Cathode: Advances and Applications in Sustainable Technologies. Acta Physico-Chimica Sinica, 2024, 40(10): 2309028-. doi: 10.3866/PKU.WHXB202309028
20. [20]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030

Get Citation

PDF

XML

Metrics

PDF Downloads(190)
Abstract views(513)
HTML views(59)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142