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

Лаборатория изучения механизмов органических реакций

Conformers of N'-[2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ylidene]pyridine-4-carbohydrazide

Methods of conformational anlysis: MM (Tinker scan + Vconf + Marvin) — DFT (PRIRODA).
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 0.05 0.05 0.26 0.26 0.30 0.30 0.32 0.32 0.47 0.47 1.63 1.63 1.64 1.64 1.88 1.88 1.89 1.89 2.04 2.04 2.09 2.09 2.09 2.09 2.10 2.10 2.11 2.11 2.15 2.15 2.28 2.28 2.29 2.29 2.33 2.33 2.62 2.62 2.90 2.90 3.63 3.63 3.66 3.66 3.70 3.70 3.75 3.75 3.89 3.89 4.08 4.08 4.11 4.11 4.14 4.14 4.17 4.17 4.40 4.40 4.43 4.43 4.50 4.50 5.21 5.21 5.36 5.36 5.36 5.36 5.50 5.50 5.51 5.51 5.76 5.76 5.99 5.99 6.10 6.10 6.17 6.17 6.54 6.54 6.76 6.76 6.97 6.97 7.01 7.01 7.11 7.11 7.17 7.17 7.20 7.20 7.25 7.25 7.27 7.27 7.32 7.32 7.35 7.35 7.53 7.53 7.58 7.58 7.89 7.89 8.02 8.02 8.21 8.21 8.30 8.30 8.31 8.31 8.40 8.40 8.45 8.45 8.48 8.48 8.73 8.73 8.99 8.99 9.02 9.02 9.11 9.11 9.17 9.17 9.27 9.27 9.64 9.64 9.77 9.77 9.83 9.83 10.01 10.01 10.02 10.02 10.16 10.16 10.29 10.29 10.30 10.30 11.28 11.28 11.67 11.67 11.91 11.91 12.12 12.12 12.62 12.62 12.65 12.65 13.12 13.12

Some transformations of the conformers

0.00 0.00 0.05 0.05 0.26 0.26 0.32 0.32 1.63 1.63 1.64 1.64 2.09 2.09 2.22 2.22 3.36 3.36 3.44 3.44 4.11 4.11 5.21 5.21 6.17 6.17 7.01 7.01 7.58 7.58 8.45 8.45 9.34 9.34 9.42 9.42 12.62 12.62 15.95 15.95 17.82 17.82 32.39 32.39 33.66 33.66 37.86 37.86