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

Лаборатория изучения механизмов органических реакций

Conformational analysis of Rosmaridiphenol core


Methods: MM (Marvin+Vconf) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) and geometry by DFT/PBE/L1 (cc-pVDZ) (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 2.30 2.30 3.46 3.46 3.80 3.80 4.20 4.20 4.48 4.48 4.97 4.97 5.93 5.93 6.84 6.84

Conformational analysis of Rosmaridiphenol Diacetate


Methods: MM (confab for each core) — DFT (PRIRODA).
Energy (without ZPE) and geometry by DFT/PBE/L1 (cc-pVDZ) (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 0.38 0.38 0.86 0.86 1.20 1.20 1.22 1.22 1.24 1.24 1.58 1.58 2.08 2.08 2.46 2.46 2.48 2.48 2.55 2.55 2.56 2.56 2.95 2.95 3.32 3.32 3.58 3.58 3.65 3.65 3.99 3.99 4.17 4.17 4.31 4.31 4.43 4.43 4.81 4.81 4.95 4.95 4.96 4.96 4.97 4.97 5.06 5.06 5.10 5.10 5.30 5.30 5.36 5.36 5.38 5.38 5.44 5.44 5.44 5.44 5.46 5.46 5.64 5.64 5.66 5.66 5.67 5.67 5.70 5.70 5.80 5.80 5.85 5.85 5.96 5.96 6.11 6.11 6.22 6.22 6.24 6.24 6.32 6.32 6.38 6.38 6.44 6.44 6.49 6.49 6.49 6.49 6.52 6.52 6.88 6.88 6.95 6.95 7.00 7.00 7.08 7.08 7.15 7.15 7.17 7.17 7.19 7.19 7.28 7.28 7.33 7.33 7.34 7.34 7.36 7.36 7.38 7.38 7.44 7.44 7.57 7.57 7.63 7.63 7.69 7.69 7.79 7.79 7.99 7.99 8.00 8.00 8.01 8.01 8.12 8.12 8.17 8.17 8.21 8.21 8.24 8.24 8.44 8.44 9.01 9.01 9.01 9.01 9.30 9.30 9.60 9.60 9.69 9.69 9.75 9.75 10.11 10.11 10.58 10.58

The most stable conformers of Rosmaridiphenol Diacetate according to literature data (MMFF94 + single point DFT) [M.A. Munoz, N. Perez-Hernandez, M.W. Pertino, G. Schmeda-Hirschmann, and P. Joseph-Nathan, J. Nat. Prod. 2012, dx.doi.org/10.1021/np200951y]: