Research Article
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 | | (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 |
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