比较研究两种生物活性天然产物的振动光谱羽扇豆醇并使用MM / QM羽扇烯酮的方法
表1
计算债券的长度(埃)和键角(度)羽扇豆醇羽扇烯酮,这是优化的Oniom (B3LYP /我感觉:量子化学方法。
|
| 羽扇豆醇 |
| 债券的长度 |
Oniom (B3LYP /我感觉:量子化学) |
|
| (碳碳) |
1.487 - -1.577 |
| (C = C) |
1.333 |
| (碳氢键) |
1.085 - -1.133 |
| (切断) |
1.415 |
| (地) |
0.952 |
|
| 键角 |
Oniom (B3LYP /我感觉:量子化学) |
|
| (C-C-C) |
101.77 - -115.51 |
| (碳碳= C) |
121.97 - -122.51 |
| (C-C-H) |
107.11 - -112.12 |
| (C-O-H) |
106.02 |
| (C-C-O) |
107.61 - -113.37 |
| (C =碳氢键) |
121.22 - -123.46 |
| (H-C-H) |
105.341 - -115.30 |
|
| 羽扇烯酮 |
| 债券的长度 |
Oniom (B3LYP /我感觉:量子化学) |
|
| (碳碳) |
1.502 - -1.580 |
| (碳氢键) |
1.098 - -1.121 |
| (C = O) |
1.215 |
| (C = C) |
1.345 |
|
| 键角 |
Oniom (B3LYP /我感觉:量子化学) |
|
| (C-C-C) |
101.46 - -125.97 |
| (C-C-H) |
104.15 - -112.67 |
| (碳碳= O) |
120.92 - -122.47 |
| (H-C-H) |
104.52 - -107.26 |
| (C =碳碳) |
120.48 - -130.21 |
|
|
