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

Table 2

Calculated LUMO energies (B3LYP) for several cations.

Cation		𝐸LUMO (B3LYP) [eV]
1-butylpyridinium	[bpyrid^+]	−6.46
1-butyl-2-methylpyrazolium	[bmpyraz^+]	−5.28
1-ethyl-3-methylimidazolium	[emim^+]	−4.92
1-butyl-3-methylimidazolium	[bmim^+]	−4.82
1-octyl-3-methylimidazolium	[omim^+]	−4.80
1-ethyl-2,3-dimethylimidazolium	[edmim^+]	−4.65
1-butyl-2,3-dimethylimidazolium	[bdmim^+]	−4.54
1-octyl-2,3-dimethylimidazolium	[odmim^+]	−4.51
trimethylpropylammonium	[N(1113)^+]	−3.22
trimethylhexylammonium	[N(1116)^+]	−3.13
trimethylpropylphosphonium	[P(1113)^+]	−2.95
trimethylhexylphosphonium	[P(1116)^+]	−2.85
1,1-ethylmethylpyrrolidinium	[empyrrol^+]	−2.80
1,1-butylmethylpyrrolidinium	[bmpyrrol^+]	−2.82
1,1-ethylmethylpiperidinium	[empip^+]	−2.75
1,1-butylmethylpiperidinium	[bmpip^+]	−2.64