Structural analysis of [Bmim]2CuCl4 ionic liquids in
the presence of water and ethanol by XAFS technique
JIANG FangLing1,2, LI Cheng1, FU HaiYing1, Wang YaXing1, GUO
XiaoJing1 & WU GuoZhong1,*
1
Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
2
Graduate University of Chinese Academy of Sciences, Beijing 100049, China
Supporting information
Computational method
The calculations were performed with the Gaussian 09 program using density functional theory
(DFT) at B3LYP [1] level with LANL2DZ [2] and 6-311G**
[3]
basis sets. LANL2DZ basis set is being
widely utilized in the investigation on transition metal to calculate the equilibrium geometries of Cu(II)
complexes. 6-311G** basis sets were used for chlorine atoms. The frequency calculations were
employed to confirm the resulting geometry as minima.
XAFS analysis proved the formation of the octahedral configuration compound. And then a series of
DFT calculations for these compounds [CuCln(H2O)6-n]2-n (n=1,2,3,4,5) were performed in our work.
DFT calculations confirmed the stable structure, which involves two Cu–Cl bonds and four Cu–O
bonds, as seen in Figure S1. It was not possible to locate a minimum corresponding to these
compounds [CuCln(H2O)6-n]2-n (n=1,3,4,5).
Figure S1 Structure of CuCl2(H2O)4, band length: Cu-Cl1 2.32461Å, Cu-Cl2 2.32474 Å, Cu-O1 2.15807Å, Cu-O2 2.28196Å,
Cu-O3 2.28155Å, Cu-O4 2.15801 Å; bond angle: Cl1-Cu-Cl2 179.982°, O1-Cu-Cl1 90.278°, O2-Cu-Cl1 89.464°, O1-Cu-O2
92.657°, O2-Cu-O4 87.32436°, O1-Cu-O4 179.921°, O2-Cu-O3 179.855°.
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