A density functional theory based approach for predicting melting points of ionic liquids was written by Chen, Lihua;Bryantsev, Vyacheslav S.. And the article was included in Physical Chemistry Chemical Physics in 2017.Application of 92507-97-6 This article mentions the following:
Accurate prediction of m.ps. of ILs is important both from the fundamental point of view and from the practical perspective for screening ILs with low m.ps. and broadening their use in a wider temperature range. The authors present an ab initio approach to calculate m.ps. of ILs with known crystal structures and illustrate its application for 11 ILs containing imidazolium/pyrrolidinium cations and halide/polyat. fluoro-containing anions. The m.p. is determined as a temperature at which the Gibbs free energy of fusion is zero. The Gibbs free energy of fusion can be expressed through the use of the Born-Fajans-Haber cycle via the lattice free energy of forming a solid IL from gaseous phase ions and the sum of the solvation free energies of ions comprising IL. Dispersion-corrected d. functional theory (DFT) involving (semi)local (PBE-D3) and hybrid exchange-correlation (HSE06-D3) functionals is applied to estimate the lattice enthalpy, entropy, and free energy. The ions solvation free energies are calculated with the SMD-generic-IL solvation model at the M06-2X/6-31+G(d) level of theory under standard conditions. The m.ps. of ILs computed with the HSE06-D3 functional are in good agreement with the exptl. data, with a mean absolute error of 30.5 K and a mean relative error of 8.5%. The model is capable of accurately reproducing the trends in m.ps. upon variation of alkyl substituents in organic cations and replacement one anion by another. The results verify that the lattice energies of ILs containing polyat. fluoro-containing anions can be approximated reasonably well using the volume-based thermodn. approach. However, there is no correlation of the computed lattice energies with mol. volume for ILs containing halide anions. Also, entropies of solid ILs follow two different linear relations with mol. volume for halides and polyat. fluoro-containing anions. Continuous progress in predicting crystal structures of organic salts with halide anions will be a key factor for successful prediction of m.ps. with no prior knowledge of the crystal structure. In the experiment, the researchers used many compounds, for example, 1-ethyl-2,3-dimethylimidazolium chloride (cas: 92507-97-6Application of 92507-97-6).
1-ethyl-2,3-dimethylimidazolium chloride (cas: 92507-97-6) belongs to imidazole derivatives. 1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Application of 92507-97-6
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem