研究文章
相关性计算Quantumchemically LUMO能量和离子液体的电化学窗口Reduction-Resistant阴离子
|
| 阳离子 |
|
(B3LYP) (eV) |
|
| 1-butylpyridinium |
[bpyrid+] |
−6.46 |
| 1-butyl-2-methylpyrazolium |
[bmpyraz+] |
−5.28 |
| 1-ethyl-3-methylimidazolium |
(以+] |
−4.92 |
| 1-butyl-3-methylimidazolium |
[bmim+] |
−4.82 |
| 1-octyl-3-methylimidazolium |
(人类+] |
−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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