Theoretical Approaches to Ionic Liquids: From Past History to Future Directions

API ionic liquids: probing the effect of counterion structure on physical form and lipid solubility

“…Notably, the structural factors which affect T m have a complex interrelation and are therefore difficult to predict a priori. 38,39 Studies by Seddon and co-workers have previously shown the relationship between the chain length of alkyl substituents on the properties of N-alkyl-methylimidazolium ILs ([C n mim] + X À ). 40 As predicted, the symmetrical imidazolium (N-methyl) IL had the highest melting point.…”

Spectroscopic Signatures of Hydrogen-Bonding Motifs in Protonic Ionic Liquid Systems: Insights from Diethylammonium Nitrate in the Solid State

“… 2 , 3 Although many theoretical models of IL structures have been developed and published, we are still a long way from predictive certainty, or even good qualitative models for describing the principle interionic interactions. 4 As an illustration, many studies assume the presence of discrete ion pairs, even though neutron diffraction studies have clearly demonstrated that there is no evidence for their existence. 5 The presence and nature of hydrogen bonding (H-bonding) in ILs was originally controversial, but now it is generally accepted.…”

“…Ionic liquids (ILs) have attracted a phenomenal amount of attention over the past two decades, but the cynosure has been principally the development of industrial applications and sustainable processes. , Although many theoretical models of IL structures have been developed and published, we are still a long way from predictive certainty, or even good qualitative models for describing the principle interionic interactions . As an illustration, many studies assume the presence of discrete ion pairs, even though neutron diffraction studies have clearly demonstrated that there is no evidence for their existence .…”

Benchmark study of DFT and composite methods for bond dissociation energies in argon compounds

“…Johnson et al 21 examined X-H, X-X and X-Y bonds (X, Y = C, N, O, F, S, Cl and Br) and identified particularly poor performance for delocalized systems including functional groups with multiple bonds. Izgorodina et al 22 showed the mean absolute deviations (MADs) for the DFT methods in predicting the BDEs of C-X (X = H, C, O and F) range from 7.0-8.0 kJ mol -1 to around 30.0 kJ mol -1 , while the composite methods (e.g. G3-RAD, G3(MP2)-RAD) show good performance in predicting these BDEs with MAD of around 3.0 kJ mol -1 .…”