超共轭与立体电子效应
|
|
洪鹄,黄兆和,柴正祺,张沅珒
|
Hyperconjugative and Stereoelectronic Effect
|
|
Hu HONG,Zhao-He HUANG,Zheng-Qi CHAI,Yuan-Jin ZHANG
|
|
| 表9 不同计算方法下乙烷的重叠式与交错式的超共轭能量(E超共轭)及其差(ΔE超共轭)比较 |
| |
|
| 算法与基组 | E 超共轭/(a.u.) | | ΔE超共轭/(kJ?moL-1) | | 交错式a | 重叠式 | 压缩式b | 自由旋转 | 键长不变 | | B3LYP/aug-cc-PVDZ | 64.273716 | 64.278574 | 64.268906 | | 12.8 | -12.6 | | B3LYP/6-311++G** | 64.245620 | 64.251691 | 64.238814 | 15.9 | -17.9 | | CCSD(T)/aug-cc-PVDZ | 64.575113 | 64.577781 | 64.569175 | 7.0 | -15.6 | | CCSD(T)/6-311++G** | 64.527896 | 64.538168 | 64.522067 | 27.0 | -15.3 | | MP2/aug-cc-PVDZ | 64.574872 | 64.578404 | 64.569175 | 9.3 | -14.9 | | MP2/6-311++G** | 64.530909 | 64.535261 | 64.522067 | 11.4 | -23.2 | | HF/aug-cc-PVDZ | 64.581453 | 64.585931 | 64.566387 | 11.8 | -39.6 | | HF/6-311++G** | 64.534322 | 64.538753 | 64.518597 | 11.6 | -41.3 |
|
|
|