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

Table 5

Calculated PM3 LUMO energy of the cation of several ionic liquids with the same anion and their experimentally determined electrochemical windows.

Cation	𝐸LUMO (PM3) [eV]	Electrochemical window [V]		References
		Anion = [BF4 ^−]	Anion = [(CF3SO2)2N^−]
[bpyrid^+]	−5.78	3.4	—	[1]
[bmpyraz^+]	−5.41	4.1	—	[1]
[emim^+]	−4.98	4.15	4.3	[7, 13, 17, 25]
[bmim^+]	−4.95	4.25	4.3	[4, 7, 26]
[edmim^+]	−4.88	—	4.4	[7]
[N(1113)^+]	−4.45	—	5.2	[13]
[bmpyrrol^+]	−4.21	—	5.5	[27]