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

Лаборатория изучения механизмов органических реакций

Conformational analysis of isosclerone



Methods: MM (Marvin+Vconf) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

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 0.14 0.14 1.47 1.47 1.98 1.98 2.21 2.21 16.20 16.20 16.89 16.89 17.63 17.63 18.27 18.27 18.57 18.57

Structures 1a-1d are the most stable conformers found in the paper A. Evidente et.al. Eur. J. Org. Chem. 2011, 5564-5570