Table 2. Ring puckering
analysis (S t)
and puckering amplitude Q [Å] for 4a and 4b.
| basis |
method |
|
S t |
Q |
| 3-21G(*) |
HF |
cis |
0.0 |
|
|
|
trans |
0.3 |
|
|
B3LYP |
cis |
0.2 |
|
|
|
trans |
0.9 |
|
| 6-31G |
HF |
cis |
0.0 |
|
|
|
trans |
0.0 |
|
|
B3LYP |
cis |
0.0 |
|
|
|
trans |
0.0 |
|
| 6-31G* |
HF |
cis |
78.6 |
0.217 |
|
|
trans |
90.9 |
0.250 |
|
B3LYP |
cis |
98.9 |
0.276 |
|
|
trans |
112.6 |
0.313 |
|
MP2 |
cis |
150.5 |
0.426 |
|
|
trans |
157.1 |
0.443 |
| 6-311G |
HF |
cis |
8.4 |
|
|
|
trans |
11.8 |
|
|
B3LYP |
cis |
58.0 |
0.159 |
|
|
trans |
69.2 |
0.189 |
|
MP2 |
cis |
154.0 |
0.446 |
|
|
trans |
160.1 |
0.463 |
| 6-31+G* |
HF |
cis |
88.7 |
0.245 |
|
|
trans |
98.0 |
0.271 |
|
B3LYP |
cis |
96.5 |
0.267 |
|
|
trans |
110.4 |
0.307 |
|
MP2 |
cis |
157.5 |
0.447 |
|
|
trans |
162.9 |
0.463 |
| 6-311G* |
HF |
cis |
87.7 |
0.243 |
|
|
trans |
99.5 |
0.276 |
|
B3LYP |
cis |
104.8 |
0.292 |
|
|
trans |
117.3 |
0.327 |
|
MP2 |
cis |
157.4 |
0.447 |
|
|
trans |
163.0 |
0.462 |
| 6-31G** |
HF |
cis |
71.9 |
0.199 |
|
|
trans |
90.0 |
0.248 |
|
B3LYP |
cis |
96.8 |
0.269 |
|
|
trans |
105.5 |
0.292 |
|
MP2 |
cis |
149.4 |
0.422 |
|
|
trans |
155.9 |
0.439 |
| 6-31+G** |
HF |
cis |
86.9 |
0.241 |
|
|
trans |
98.5 |
0.273 |
|
B3LYP |
cis |
98.3 |
0.272 |
|
|
trans |
109.9 |
0.305 |
|
MP2 |
cis |
155.6 |
0.441 |
|
|
trans |
161.0 |
0.463 |
| X-ray |
|
cis |
12.3 |
|