Citation: Jiang Xuefei, Nie Bingyu, Ma Ning, Wu Yang. A Theoretical Investigation of Nano-Microstructure for Gaseous Bipolymer[C_1~6mim]₂[BF₄]₂[J]. Chemistry, ;2018, 81(2): 139-147. shu

A Theoretical Investigation of Nano-Microstructure for Gaseous Bipolymer[C_1~6mim]₂[BF₄]₂

College of Chemistry, Liaoning University, Shenyang, liaoning University 110036, P. R. China

Corresponding author: Wu Yang, wuyang@lnu.edu.cn
Received Date: 18 September 2017
Accepted Date: 6 November 2017

Figures(4)

The interaction mechanisms and nanostructure between the cation and anion in 1-alkyl-3-methyl-imidazolium tetrafluroborate ionic liquids[C_nmim]₂[BF₄]₂ were investigated at the B3LYP/6-311+G(d, p) level. Through the theoretical calculation of the energy of the interaction of the dimer, it is found that there is a strong hydrogen bond between[C_nmim]⁺ (n=1~6) and[BF₄]^-, and the interaction energy increases with the augmenting of imidazolium alkyl chain length. This consequence indicated that imidazolium alkyl chain length affects the strength of the hydrogen bonds. When the number of carbon on the imidazolium alkyl side chains is greater than four, The polymerization of alkyl tail is happen to form a kind of miecllar nanostructure. Through the analysis and calculation of NPA, NBO and weak interaction, it was also proved that there is a strong hydrogen bond in the dimer, and the number of carbon in the alkyl side chain affects the ionic liquid microstructure.
- Ionic liquids,
- Density functional theory(DFT),
- Nanostructure,
- H-bond,
- Natural population analysis(NPA)
1. [1]
  K R Seddon. J. Chem. Technol. Biotechnol., 1997, 4(68): 351~356.
2. [2]
3. [3]
  T Torimoto, T Tsuda, K-I Okazaki et al. Adv. Mater., 2010, 22(11): 1196~1221.
4. [4]
  D R Marfarlane, K R Seddon. Aust. J. Chem., 2007, 1(60): 3~5.
5. [5]
  S A Forsyth, J M Pringle, D R Macfarlane. Aust. J. Chem., 2004, 2(57): 113~119.
6. [6]
  H Matcumoto, T Matsuda, Y Miyanzaki. Chem. Lett., 2000, 12: 1430~1431.
7. [7]
  H Stegemann, A Rhode, A Reiche et al. Electrochim. Acta, 1992, 3(37): . 379~383.
8. [8]
  N M M Mateus, L C Branco, N M T Lourenço et al. Green Chem., 2003, 5(3): 347~352.
9. [9]
  H B Xie, S B Zhang, Ha F Duan. Tetrahed. Lett., 2004, 45(9): 2013~2015.
10. [10]
  M-L Pujol-Fortin, J-C Galin. Macromolecules, 1991, 16(24): 4523~4530.
11. [11]
  T Welton. Chem. Rev., 1999, 8(99): 2071~2083.
12. [12]
13. [13]
14. [14]
15. [15]
  B Muñoz-Sánchez, J Nieto-Maestre, I Iparraguirre-Torres et al. Silica and alumina nano-enhanced molten salts for thermal energy storage: A comparison[C]//AIP Conference Proceedings. AIP Publishing, 2017, 1850(1): 080018.
16. [16]
  X C Kang, X X Ma, J L Zhang et al. Chem. Commun., 2016, 52(99): 14286~14289.
17. [17]
  R Hayes, G G Warr, R Atkin. Chem. Rev., 2015, 115(13): 6357~6426.
18. [18]
19. [19]
  A A H Pádua, J N A C Lopes. Ionic Liquids Ⅳ: Not Just Solvents Anymore//ACS Symposium Series, 2007, 975: 86~101.
20. [20]
  M Fakhraee, M R Gholami. Phys. Chem. Chem. Phys., 2016, 18(14): 9734~9751.
21. [21]
  Y Q Zhang, H Y He, K Dong et al. RSC Adv, 2017, 7(21): 12670~12681.
22. [22]
  R Hayes, S Imberti, G G Warr et al. J. Phys. Chem. C, 2014, 118(25): 13998~14008.
23. [23]
  A S M C Rodrigues, L M N B F Santos. ChemPhysChem, 2016, 17(10): 1512~1517.
24. [24]
  K Shimizu, G M F Costa, A A H Pádua et al. J. Mol. Struct: Theochem, 2010, 946(1/3): 70~76.
25. [25]
  C J Margulis. Mol. Phys., 2004, 102(9/10): 829~838.
26. [26]
  C Tanford. Biochem. Soc. Transac., 1987, 15: 1S~7S.
27. [27]
  S M Urahata, M C C Ribeiro. J. Chem. Phys., 2004, 120(4): 1855~1863.
28. [28]
  L Zhang, H R Li, Y Wang et al. J. Phys. Chem. B, 2007, 37(111): 11016~11020.
29. [29]
  H Y Gao, Y Zhang, H J Wang et al. J. Phys. Chem. A, 2010, 37(114):
30. [30]
  S F Boys, F Bernardi. Mol. Phys., 2006, 19(4): 553~566.
31. [31]
  M J Frisch, G W Trucks, H B Schlegel et al. Wallingford CT: Gaussian, Inc., 2013.
32. [32]
  A A H Padua, J N A C Lopes. J. Phys. Chem. B, 2006, 110(7): 3330~3335.
33. [33]
  J N C Lopes, M F C Gomes, A A H Padua. J. Phys. Chem. B, 2006, 110(34): 16816~16818.
34. [34]
35. [35]
  K Kitaura, K Morokuma. Int. J. Quant. Chem., 1976, 10(2): 325~340.
36. [36]
  L M Epstein, E S Shubina. Coord. Chem. Rev., 2002, 231(1~2): 165~181.
37. [37]
38. [38]
  L F Pacios. J. Phys. Chem. A, 2004, 108(7): 1177~1188.
39. [39]
  Y Wang, H Li, S Han. J. Chem. Phys., 2005, 123(17): 174501.
40. [40]
  F P Luis. J. Phys. Chem. A, 2004, 108(7): 1177~1188.
41. [41]
  A Knorr, R Ludwig. Sci. Rep., 2015, 5: 17505.
42. [42]
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A Theoretical Investigation of Nano-Microstructure for Gaseous Bipolymer[C_1~6mim]₂[BF₄]₂