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

Лаборатория изучения механизмов органических реакций

Conformers of H4_PPh3

Methods of conformational anlysis: MM (Tinker scan + Vconf + Marvin) — DFT (PRIRODA).
Energy (without ZPE) and 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 0.12 0.12 1.33 1.33 1.38 1.38 1.41 1.41 1.46 1.46 x-ray x-ray

3D-Alignment of the H4_PPh3-1 with x-ray structure