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

Лаборатория изучения механизмов органических реакций

Conformational process in 9-chloro-9,10,10-trimethylphenanthrene



Energy (without ZPE) and NMR chemical shifts by DFT/PBE/L22 (cc-pCVTZ) (PRIRODA program)

On figure(s) below click on the level title to download xyz file
with calculated (DFT/PBE/L22) chemical shifts (5-th column)		 ==>
Click on energy level to view 3D structure (run jmol java-applet) ==>

0.00 0.00 1.00 1.00 14.68 14.68

Animation of the conformational process
IRC calculation (DFT/PBE/L1 (cc-pVDZ))