Figure 4. Orbital correlations (AM1, B3LYP/6-31G*)
for conversion of 4 to 2 and 6 (R=F)
Energy
eV |
4 (R=F) |
Symmetry |
2 (R=F) |
Energy |
6 (R=F) |
Symmetry |
1.3 |
|
5b3g |
8b2 |
|
+0.5, +0.40 |
1.2 |
|
7bg |
-0.4 |
|
3b3u |
7b3 |
|
-0.1, +0.41 |
-0.3 |
|
8bu |
-1.7 |
|
2au |
8a |
|
-0.6, -1.3 |
-1.7 |
|
7au |
-3.5 |
|
6ag |
7b1 |
|
-2.9, -4.8 |
-3.0 |
|
8ag |
-9.8 |
|
5b1u |
7a |
|
-10.0, -7.5 |
-9.9 |
|
6au |
-9.8 |
|
2b1g |
6b1 |
|
-10.5, -7.1 |
-10.1 |
|
7ag |
-11.1 |
|
2b2g |
7b2 |
|
-10.8, -7.6 |
-11.1 |
|
6bg |
-13.2 |
|
2b3u |
6b3 |
|
-12.5, -9.7 |
-12.9 |
|
7bu |