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 2b1u 5b3g 8b2 3a +0.5, +0.40 1.2 2b3g 7bg
-0.4 2b1u 3b3u 7b3 3a -0.1, +0.41 -0.3 2b3g 8bu
-1.7 2b1u 2au 8a 3a -0.6, -1.3 -1.7 2b3g 7au
-3.5 2b1u 6ag 7b1 3a -2.9, -4.8 -3.0 2b3g 8ag
-9.8 2b2u 5b1u 7a 2b2 -10.0, -7.5 -9.9 2b3g 6au
-9.8 2b2u 2b1g 6b1 2b2 -10.5, -7.1 -10.1 2b3g 7ag
-11.1 1b3u 2b2g 7b2 3b2 -10.8, -7.6 -11.1 2b3g 6bg
-13.2 2b3g 2b3u 6b3 3b3 -12.5, -9.7 -12.9 2b3g 7bu