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2
B3LYP/6-31G(
d
,
p
)、B3LYP/6-31G(
d
)、HF/6-31G(
d
)和PM6方法优化TS1分子的结构参数和耗时数据
*
方法
B
(C1―C2)
B
(C1―C3)
B
(C1―H6)
B
(C3―H6)
A
(C2―C1―C3)
D
(H6―C1―C3―H7)
Elapsed time/s
B3LYP/6-31G(
d
,
p
)
1.32
1.37
1.19
1.60
160.8
−103.9
160.0
B3LYP/6-31G(
d
)
1.32
1.37
1.19
1.59
160.9
−102.7
100.2
HF/6-31G(
d
)
1.30
1.37
1.18
1.59
158.6
−84.0
34.0
PM6
1.31
1.35
1.34
1.56
163.1
−91.7
25.0