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

Лаборатория изучения механизмов органических реакций

Rotations in triphenylmethane Ph3CH

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


Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.

4.87 4.87 1.57 1.57 0.00 0.00 0.00 0.00

Two-ring flip IRC path for racemization of trityl propeller

Barrier 1.6 kcal/mole

Download IRC path (xyz-format)


Three-ring flip IRC path for racemization of trityl propeller

Barrier 4.9 kcal/mole

Download IRC path (xyz-format)