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
表3
计算LUMO能量(B3LYP)阳离子的离子液体阴离子和他们相同的实验确定电化学窗口。
|
| 阳离子 |
(B3LYP) (eV) |
电化学窗口[V] |
引用 |
| 阴离子=[男朋友4−] |
阴离子= [(CF3所以2)2N−] |
|
| [bpyrid+] |
−6.46 |
3.4 |
- - - - - - |
(1] |
| [bmpyraz+] |
−5.28 |
4.1 |
- - - - - - |
(1] |
| (以+] |
−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] |
|
|
