Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций

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) ==>

0.00 0.00 1.25 1.25 2.91 2.91 3.43 3.43 6.73 6.73 8.89 8.89 13.86 13.86 22.52 22.52

Sulphinylic 9,9,10-trimethylphenanthrenium cations

0.00 0.00 0.01 0.01 7.64 7.64 9.13 9.13 10.93 10.93 11.00 11.00 15.46 15.46 20.73 20.73

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) ==>

0.00 0.00 0.00 0.00 7.64 7.64 15.00 15.00 15.00 15.00 15.12 15.12 15.12 15.12
0.00 0.00 0.00 0.00 0.47 0.47 1.55 1.55 1.55 1.55 2.24 2.24 13.89 13.89 13.89 13.89 13.99 13.99 13.99 13.99 15.80 15.80 15.80 15.80 15.97 15.97 15.97 15.97

IRC (concatenated xyz)

3b-4_1,   3b-4_2,   5c-6c_1,   5c-6c_2,   5t-6t_1,   5t-6t_2