Computational Study of Shuangancistrotectorine A …
197
Table 9
Relative energies of the calculated conformers of shuangancistrotectorine A in the media considered HF/6-31G(d,p) results
Conformers
Relative energy (kcal/mol)
Conformers
Relative energy (kcal/mol)
vac
chlrf
actn
aq
vac
chlrf
actn
aq
1-a-b-g-h-i-u-q-v-x
0.000
0.000
0.000
0.000
9-a-d-g-h-i-u-q-v-x
4.928
4.967
5.136
3.746
2-a-b-g-h-i-u-q-t-y
1.194
1.397
1.260
0.871
10-a-d-g-h-i-u-q-t-x
5.620
5.526
5.448
3.908
3-a-b-g-h-i-u-p-v-y
1.218
1.037
1.630
0.645
11-b-c-g-h-i-u-q-t-x
5.620
5.486
5.065
3.544
4-a-b-g-h-i-u-q-t-x
1.904
1.435
1.321
0.571
12-b-c-g-h-i-u-q-t-y
5.736
5.380
5.545
4.823
5-b-c-g-h-i-u-p-v-y
4.503
5.023
5.347
4.389
13-c-d-g-h-i-u-p-v-y
8.008
8.875
9.243
7.994
6-a-d-g-h-i-u-q-t-y
4.503
5.023
5.347
4.389
14-c-d-g-h-i-u-q-t-x
8.753
9.277
9.279
7.677
7-a-d-g-h-i-u-p-v-y
4.866
4.910
5.179
4.060
15-c-d-g-h-i-u-q-v-x
9.368
9.770
10.168
8.816
8-b-c-g-h-i-u-q-v-x
4.928
4.938
4.777
3.688
16-c-d-g-h-i-u-q-t-y
8.411
9.231
9.765
8.949
The results in vacuo are from fully-relaxed-geometry calculations, the results in solution are from single point PCM calculations on the in-vacuo-optimized
geometries