Correlation between Quantumchemically Calculated LUMO Energies and the Electrochemical Window of Ionic Liquids with Reduction-Resistant Anions

Table 3

Calculated LUMO energy (B3LYP) of the cation of several ionic liquids with the same anion and their experimentally determined electrochemical windows.

Cation	𝐸LUMO (B3LYP) [eV]	Electrochemical window [V]		References
		Anion = [BF4 ^−]	Anion = [(CF3SO2)2N^−]
[bpyrid^+]	−6.46	3.4	—	[1]
[bmpyraz^+]	−5.28	4.1	—	[1]
[emim^+]	−4.92	4.15	4.3	[7, 13, 17, 25]
[bmim^+]	−4.82	4.25	4.3	[4, 7, 26]
[edmim^+]	−4.65	—	4.4	[7]
[N(1113)^+]	−3.22	—	5.2	[13]
[bmpyrrol^+]	−2.82	—	5.5	[27]