烯丙基正离子旋转异构反应的计算化学实验设计

王亚妮, 张学鹏

Investigations on Allyl Cation Rotational Isomerism: A Computational Experiment Design

Ya'ni Wang, Xue-Peng Zhang

表3 B3LYP/6-311+G(d, p)//B3LYP/6-31G(d, p)方法下各反应分子的热力学数据*

结构 Esp/(kJ∙mol−1) H/(kJ∙mol−1) G/(kJ∙mol−1) ΔEsp/(kJ∙mol−1) ΔH/(kJ∙mol−1) ΔG/(kJ∙mol−1) RC −307187.4277 −306995.1466 −307072.2156 0.0 0.0 0.0 TS1 −307066.2924 −306887.0916 −306963.4516 121.1 108.1 108.8 IM1 −307149.2740 −306967.5605 −307048.1371 38.2 27.6 24.1 TS2 −307148.5861 −306969.3301 −307046.6091 38.8 25.8 25.6 IM2 −307149.2819 −306967.5631 −307048.1555 38.1 27.6 24.1 TS3 −307066.2977 −306887.0994 −306963.4595 121.1 108.0 108.8 PC −307187.4277 −306995.1466 −307072.2156 0.0 0.0 0.0