Cluster approach to the prediction of thermodynamic and transport properties of ionic liquids was written by Seeger, Zoe L.;Kobayashi, Rika;Izgorodina, Ekaterina I.. And the article was included in Journal of Chemical Physics in 2018.Name: 1-Methyl-3-propylimidazolium Chloride This article mentions the following:
The prediction of physicochem. properties of ionic liquids such as conductivity and m.p. would substantially aid the targeted design of ionic liquids for specific applications ranging from solvents for extraction of valuable chems. to biowaste to electrolytes in alternative energy devices. The previously published study connecting the interaction energies of single ion pairs (1 IP) of ionic liquids to their thermodn. and transport properties has been extended to larger systems consisting of two ion pairs (2 IPs), in which many-body and same-ion interactions are included. Routinely used cations, of the imidazolium and pyrrolidinium families, were selected in the study coupled with chloride, tetrafluoroborate, and dicyanamide. Their two ion pair clusters were subjected to extensive configuration screening to establish most stable structures. Interaction energies of these clusters were calculated at the spin-ratio scaled MP2 (SRS-MP2) level for the correlation interaction energy, and a newly developed scaled Hartree-Fock method for the rest of energetic contributions to interaction energy. A full geometry screening for each cation-anion combination resulted in 192 unique structures, whose stability was assessed using two criteria-widely used interaction energy and total electronic energy. Furthermore, the ratio of interaction energy to its dispersion component was correlated with exptl. observed m.ps. in 64 energetically favorable structures. These systems were also used to test the correlation of the dispersion contribution to interaction energy with measured conductivity (c) 2018 American Institute of Physics. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Name: 1-Methyl-3-propylimidazolium Chloride).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. Imidazole derivatives have antibacterial, antifungal and anticancer functionality. It interacts with DNA and also binds to protein and stops cell division.Name: 1-Methyl-3-propylimidazolium Chloride
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem