Structure, thermodynamic and transport properties of imidazolium-based bis(trifluoromethylsulfonyl)imide ionic liquids from molecular dynamics simulations was written by Androulaki, Eleni;Vergadou, Niki;Ramos, Javier;Economou, Ioannis G.. And the article was included in Molecular Physics in 2012.Synthetic Route of C18H31F6N3O4S2 This article mentions the following:
Mol. dynamics (MD) simulations have been performed in order to investigate the properties of [Cnmim+][Tf2N–] (n = 4, 8, 12) ionic liquids (ILs) in a wide temperature range (298.15-498.15 K) and at atm. pressure (1 bar). A previously developed methodol. for the calculation of the charge distribution that incorporates ab initio quantum mech. calculations based on d. functional theory (DFT) was used to calculate the partial charges for the classical mol. simulations. The wide range of time scales that characterize the segmental dynamics of these ILs, especially at low temperatures, required very long MD simulations, on the order of several tens of nanoseconds, to calculate the thermodn. (d., thermal expansion, isothermal compressibility), structural (radial distribution functions between the centers of mass of ions and between individual sites, radial-angular distribution functions) and dynamic (relaxation times of the reorientation of the bonds and the torsion angles, self-diffusion coefficients, shear viscosity) properties. The influence of the temperature and the cation’s alkyl chain length on the above-mentioned properties was thoroughly investigated. The calculated thermodn. (primary and derivative) and structural properties are in good agreement with the exptl. data, while the extremely sluggish dynamics of the ILs under study renders the calculation of their transport properties a very complicated and challenging task, especially at low temperatures In the experiment, the researchers used many compounds, for example, 3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5Synthetic Route of C18H31F6N3O4S2).
3-Dodecyl-1-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide (cas: 404001-48-5) 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. This ring system is present in important biological building blocks, such as histidine and the related hormone histamine.Synthetic Route of C18H31F6N3O4S2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem