Study of structure and properties of 1-alkyl-3-methyl-imidazolium tetrafluoroborate ionic liquids
Thel-alkyl-3-methyl-imidazolium tetrafluoroborate ionic liquids were studied by the density functional theory at B3LYP/6-31+G(d,p) level. The geometry structure, IR spectra, charge distributions of anions and ionic liquids as well as the interactions between cations and anions of ionic liquids were obtained and analyzed. The structure information was correlated to the properties of ionic liquids. The melting points decreased linearly when the size of the A-alkyl side chains increased for C1-4mimBF4 and increased when the size of the A-alkyl side chains increased linearly for C8._i2mimBF4, while the molten point were almost the same value for C4-8mimBF4. The relation between the conductivity k and the molecular volume V could be described as k= 63.30896-0.9817×V+0.00503×V2-8.51759×10-6×V3 for CnmimBF4 (n=1-12) ionic liquids. The good linear relationship of viscosity V and the molecular volume V was found to be η=2.43803+0.01648×V for these ionic liquids.
Ionic liquids 1-alky1-3-methyl-imidazolium tetrafluoroborate structure and properties density functional theory
TIAN Guocai
Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China
国际会议
The 3rd Asian Conference on Molten Salts and Ions Liquids 2011(第三届亚洲熔盐与离子液体会议)
哈尔滨
英文
177-181
2011-01-06（万方平台首次上网日期，不代表论文的发表时间）