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

Лаборатория изучения механизмов органических реакций

Phenyl rotation in triphenylmethanol

Energy (without ZPE) and geometry optimization by DFT/PBE/L1 (cc-pVDZ) (PRIRODA program).

On figure below click on level title to download xyz file
 ==>
Click on energy level to view 3D structure (run jmol java-applet) ==>

0.00 0.00 0.00 0.00 5.01 5.01 7.52 7.52
Attempts to find TS for one- and zero-ring flip failed.

IRC (concatenated xyz):  M-helix — 2.TS — P-helix — 3.TS — M-helix
Animation of the IRC

Phenyl rotation in triphenylmethyl cation

0.00 0.00 0.00 0.00 14.71 14.71 16.18 16.18
Attempts to find TS for zero- and three-ring flip failed.
High symmetric strictures 0.D3h and 3.D3h are not stationary points.

IRC (concatenated xyz):  P-helix — 1.TS — M-helix — 2.TS — P-helix
Animation of the IRC