研究文章
从铁获得的化合物的结构和抗氧化性能2 +螯合的胡桃酮和两个衍生品:DFT, QTAIM和NBO研究
表5
NBO分析metal-ligand债券和NPA原子电荷中央铁螯合物和复合物从B3LYP /我感觉(d) (Fe) U6-31 + G (d, p) (E)。
|
|
NPA原子电荷Fe (e) |
供体() |
受体() |
(焦每摩尔) |
供体() |
受体() |
(焦每摩尔) |
|
| 1 |
1.45 |
LP (阿)1 |
LP()铁 |
71.83 |
LP (阿)2 |
LP()铁 |
27.02 |
| LP (阿)1 |
LP()铁 |
11.87 |
LP (阿)2 |
LP()铁 |
12.16 |
|
| 1 b |
1.17 |
LP (阿)1 |
LP()铁 |
69.90 |
LP ()X1 |
LP()铁 |
34.08 |
| LP (阿)1 |
LP()铁 |
26.77 |
LP ()X2 |
LP()铁 |
38.23 |
| LP (阿)2 |
LP()铁 |
25.54 |
LP ()X3 |
LP()铁 |
32.17 |
| LP (阿)2 |
LP()铁 |
32.31 |
LP ()X4 |
LP()铁 |
32.58 |
|
| 1 c |
1.46 |
LP (阿)1 |
LP()铁 |
13.53 |
LP ()X1 |
LP()铁 |
10.55 |
| LP (阿)2 |
LP()铁 |
8.27 |
LP ()X2 |
LP()铁 |
10.22 |
| LP (阿)2 |
LP()铁 |
7.15 |
LP ()X3 |
LP()铁 |
10.40 |
| LP (阿)26 |
LP()铁 |
7.52 |
LP ()X4 |
LP()铁 |
11.09 |
|
| 2 |
1.33 |
LP (阿)2 |
LP()铁 |
68.47 |
LP (阿)2 |
LP()铁 |
8.73 |
| LP (阿)2 |
LP()铁 |
11.65 |
LP (阿)1 |
LP()铁 |
27.90 |
| LP (阿)2 |
LP()铁 |
9.44 |
LP (阿)1 |
LP()铁 |
12.37 |
|
| 2 b |
1.43 |
LP (阿)1 |
LP()铁 |
19.56 |
LP ()X1 |
LP()铁 |
8.42 |
| LP (阿)1 |
LP()铁 |
8.28 |
LP ()X2 |
LP()铁 |
15.23 |
| LP (阿)2 |
LP()铁 |
12.00 |
LP ()X3 |
LP()铁 |
13.71 |
| LP (阿)2 |
LP()铁 |
7.84 |
LP ()X4 |
LP()铁 |
13.72 |
|
| 2摄氏度 |
1.51 |
LP (阿)1 |
LP()铁 |
18.76 |
LP ()X1 |
LP()铁 |
10.24 |
| LP (阿)1 |
LP()铁 |
11.33 |
LP ()X2 |
LP()铁 |
13.09 |
| LP (阿)2 |
LP()铁 |
9.25 |
LP ()X3 |
LP()铁 |
13.71 |
| LP (阿)2 |
LP()铁 |
10.44 |
LP ()X4 |
LP()铁 |
12.24 |
|
| 3 |
1.66 |
LP (阿)1 |
LP()铁 |
14.10 |
LP (阿)2 |
LP()铁 |
7.86 |
| LP (阿)2 |
LP()铁 |
25.40 |
- - - - - - |
- - - - - - |
- - - - - - |
|
| 3 b |
1.17 |
LP (阿)2 |
LP()铁 |
19.41 |
LP ()X1 |
LP()铁 |
10.44 |
| LP (阿)2 |
LP()铁 |
8.90 |
LP ()X2 |
LP()铁 |
15.45 |
| LP (阿)1 |
LP()铁 |
13.02 |
LP ()X3 |
LP()铁 |
13.70 |
| LP (阿)1 |
LP()铁 |
7.26 |
LP ()X4 |
LP()铁 |
13.82 |
|
| 3 c |
1.20 |
LP (阿)2 |
LP()铁 |
14.45 |
LP ()X1 |
LP()铁 |
9.12 |
| LP (阿)2 |
LP()铁 |
7.55 |
LP ()X2 |
LP()铁 |
9.53 |
| LP (阿)1 |
LP()铁 |
7.74 |
LP ()X3 |
LP()铁 |
12.40 |
| LP (阿)1 |
LP()铁 |
5.91 |
LP ()X4 |
LP()铁 |
7.93 |
|
|
