Abstract
The optimized geometries, electronic structures, and gas-phase properties of widely applicable non-linear trigeminal tri-cationic ILs (TT-X3) were investigated using density functional theory (DFT) calculations and compared with mono- (M-X) and di-cationic (D-X2) ionic liquids. The studied ILs are based on the imidazolium cation containing halide (X‾) anions, where X‾ = Cl‾, Br‾ and I‾. Inter-molecular hydrogen bonds were studied by atoms in molecules (AIM) and natural bond orbital (NBO) analyses. Accordingly the most significant cation-anion charge transfer is related to C1–H1 … X (X = Cl, Br, I) interaction which strongly occurs in TT-X3 ILs and especially in TT-Cl3. Among ILs under investigation, TT-Cl3 has the strongest cation-anion interaction. Also M − I IL has the largest and D-Cl2 has the smallest electrical dipole moment.
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