超共轭与立体电子效应
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洪鹄,黄兆和,柴正祺,张沅珒
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Hyperconjugative and Stereoelectronic Effect
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Hu HONG,Zhao-He HUANG,Zheng-Qi CHAI,Yuan-Jin ZHANG
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| 表8 不同计算方法下乙烷重叠式与交错式的总能量(E总)以及它们的能量差(ΔE)比较 |
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| 算法与基组 | E总/(a.u.) | | ΔE/(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 | -79.836082 | -79.831761 | -79.831509 | | 11.3 | 12.0 | | B3LYP/6-311++G** | -79.856575 | -79.852268 | -79.851864 | 11.3 | 12.4 | | CCSD(T)/aug-cc-PVDZ | -79.597789 | -79.593339 | -79.592861 | 11.7 | 12.9 | | CCSD(T)/6-311++G** | -79.616591 | -79.611857 | -79.611601 | 12.4 | 13.1 | | MP2/aug-cc-PVDZ | -79.551122 | -79.546313 | -79.546064 | 12.6 | 13.3 | | MP2/6-311ttG** | -79.571672 | -79.566764 | -79.566445 | 12.9 | 13.7 | | HF/aug-cc-PVDZ | -79.237278 | -79.232129 | -79.231613 | 13.5 | 14.9 | | HF/6-311++G** | -79.251935 | -79.247063 | -79.246089 | 12.8 | 15.4 |
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