|
Protonation of 9,9,10-trimethylphenanthrenium cation
Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis aka cc-pVDZ)
On figure(s) below click on the level title to download xyz file |
==> |
Click on energy level to view 3D structure in browser (run JSmol) |
==> |
|
|
Sulphinylic 9,9,10-trimethylphenanthrenium cations
1,2-Me shift if sulphinylic 9,9,10-trimethylphenanthrenium cations
Geometry optimization by DFT/PBE/L1 (PRIRODA program, basis aka cc-pVDZ)
On figure(s) below click on the level title to download xyz file |
==> |
Click on energy level to view 3D structure in browser (run JSmol) |
==> |
|
|
IRC (concatenated xyz)
3b-4_1,
3b-4_2,
5c-6c_1,
5c-6c_2,
5t-6t_1,
5t-6t_2
|