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

Лаборатория изучения механизмов органических реакций

Rearrangement of 2a (MP2 method)

Energy (without ZPE) by riMP2/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 2.56 2.56 21.41 21.41 25.65 25.65 31.61 31.61 56.29 56.29 58.06 58.06 58.71 58.71 62.43 62.43

Rearrangement of 2a and conformations (DFT method)

Energy (without ZPE) 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 0.84 0.84 2.02 2.02 2.84 2.84 3.73 3.73 4.47 4.47 4.56 4.56 22.33 22.33 24.64 24.64 27.33 27.33 28.67 28.67 29.82 29.82 30.87 30.87 33.84 33.84 34.34 34.34 35.00 35.00 36.75 36.75 37.69 37.69 57.91 57.91 58.07 58.07 61.15 61.15 61.72 61.72

Rearrangement of IIa into IVa



Energy (without ZPE) 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 1.05 1.05 4.01 4.01 4.52 4.52 6.94 6.94 7.87 7.87 31.34 31.34 43.96 43.96