Abstract
Abstract In the present study, potentials of oxidation (E°OX) and reduction (E°red), and electrochemical windows (ECWs) of the 1-methyl-4-phenyl 1,2,4 triazolium-based [PhMTZ][X1–7] (X1–7 = CF3COO−, NO3−, CH3SO3−, TfO−, NTf2−, BF4− and PF6−) ILs with respect to a Li+/Li reference electrode were explored. To predict the accurate values of the thermodynamic properties of ILs, at first, dielectric constants and electronic polarizability of ILs were calculated at the MP2/Aug-cc-pVDZ level of theory. The calculated dielectric constants were used in PCM model for computing thermodynamic properties of ILs. The electrochemical properties were obtained by applying the polarizable continuum model (PCM) at the MP2/Aug-cc-pVDZ level of theory by using the thermochemical cycle (TCC). It is found that [PhMTZ]+ cation is less stable than the anions against the reduction and BF4− and PF6− anions are more stable than other anions versus oxidation. The TCC and HOMO/LUMO based ECW values of the [PhMTZ][X1–7] ILs are in the order of [PhMTZ][X1]
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