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

Лаборатория изучения механизмов органических реакций

Conformational analysis of 12-crown-4

Methods: MM (Marvin+Vconf+Tinker+Omega*) — RM1 (MOPAC2009) — DFT (PRIRODA).
* Due to starless from chemport
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 1.07 1.07 1.37 1.37 1.52 1.52 1.70 1.70 1.71 1.71 1.93 1.93 2.19 2.19 2.36 2.36 2.51 2.51 2.78 2.78 3.01 3.01 3.02 3.02 3.07 3.07 3.10 3.10 3.16 3.16 3.34 3.34 3.61 3.61 3.85 3.85 3.86 3.86 3.86 3.86 4.14 4.14 4.15 4.15 4.27 4.27 4.47 4.47 4.47 4.47 4.60 4.60 4.61 4.61 4.77 4.77 4.87 4.87 4.94 4.94 5.24 5.24 5.32 5.32 5.39 5.39 5.45 5.45 5.55 5.55 5.57 5.57 5.69 5.69 5.70 5.70 5.73 5.73 5.75 5.75 5.76 5.76 5.85 5.85 5.92 5.92 6.00 6.00 6.03 6.03 6.04 6.04 6.14 6.14 6.21 6.21 6.26 6.26 6.28 6.28 6.38 6.38 6.39 6.39 6.44 6.44 6.66 6.66 6.70 6.70 6.71 6.71 6.88 6.88 7.08 7.08 7.25 7.25 7.26 7.26 7.39 7.39 7.49 7.49 7.63 7.63 7.64 7.64 7.65 7.65 7.81 7.81 7.91 7.91 8.01 8.01 8.20 8.20 8.21 8.21 8.34 8.34 8.40 8.40 8.73 8.73 9.26 9.26 9.28 9.28 9.32 9.32 9.33 9.33 9.38 9.38 9.83 9.83 10.17 10.17 10.22 10.22 10.47 10.47 10.71 10.71 11.69 11.69 12.16 12.16 13.19 13.19 13.30 13.30 13.68 13.68 14.01 14.01 14.37 14.37 14.74 14.74 14.86 14.86 15.12 15.12 15.31 15.31 16.34 16.34