DFT study on the structure and cation–anion interaction of amino acid ionic liquid of [C3mim]+[Glu]−

Quantum chemistry calculation aided design of chiral ionic liquid‐based extraction system for amlodipine separation

“…The geometries of amlodipine enantiomers, anions and cations of AAILs were produced by optimization and modification based on the previously published configurations. [33][34][35][36] The optimization of ion pairs was done by placing the anions at different positions around the cations to construct different initial conformations and then optimizing them respectively. Conformation with the lowest energy was taken as global minimum for the AAIL.…”

Theoretical study on the structure and cation–anion interaction of triethylammonium chloroaluminate ionic liquid

“…The structures studied in this work were firstly optimized without symmetry restrictions at B3LYP/6-311++G ⁄⁄ level using Gaussian 03 program [24][25][26][27], and then the geometries were refined at B3LYP-D3/6-311++G ⁄⁄ level by Orca 3.0.3 version [28][29][30]. All energies of obtained structures were calculated both at B3LYP/6-311++G ⁄⁄ and B3LYP-D3/6-311++G ⁄⁄ level through Orca program.…”

“…The intensity of H-bond interaction between cation and anion can be reflected by the shifts in vibrational frequency, which induced by the formation of ion pair with respect to the moieties [19,22,25]. The H-bond interaction can elongate the bond length of the corresponding X-H bond.…”

Amino Acids Ionic Liquids

“…Quantum chemical calculation is a method, based on the basic principles and chemical methods of quantum mechanics, to study the stability of structure and the corresponding relationship between structure and performance. Zhang et al [3] used density functional theory (DFT) to optimize the geometry of [C 3 MIM][Glu] and analyzed the nature of the cation-anion interaction. The results showed that the hydrogen bond and electrostatic interaction between molecules played an important role in stabilizing the cation-anion system.…”