Geometrical and electronic structures of the dication and ion pair in the geminal dicationic ionic liquid 1,3-bis[3-methylimidazolium-yl]propane bromide

作者：Sun Hui; Zhang Donju^*; Liu Chengbu; Zhang Changqiao

来源：Journal of Molecular Structure (Theochem), 2009, 900(1-3): 37-43.

DOI：10.1016/j.theochem.2008.12.024

• Geminal dicationic ionic liquids
• Geometrical structure
• Electronic property
• Hydrogen bonds
• DFT

Geminal dicationic ionic liquids (ILs), a new category of IL family, have been developed recently and found to possess unique properties compared to conventional monocationic ILs. To establish a basis for understanding their novel properties, we studied the geometrical and electronic structures of the dication ([(mim)C-3(mim)](2+)) and the ion pair ([(mim)C-3(mim)](2+)-2Br(-)) in the geminal dicationic 11, 1,3-bis[3-methylimidazolium-yl]propane bromide by performing density functional theory calculations. The geometrical structures and relative stabilities for the dication and the ion pair are discussed, and their electronic properties are analyzed in detail. The intrinsic interaction between the dication and Br anions in the most stable conformer was investigated by performing the natural bond orbital analyses. Results for the dication and the ion pair are compared with those of the corresponding monocation ([C(4)mim](+)) and ion pair ([C(4)mim](+)-Br-). H-1 NMR spectroscopy for the most stable ion pair has been calculated and the general trend is found to be in fairly agreement with the experimental data.

• 出版日期2009-4-30
• 单位山东大学