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

Лаборатория изучения механизмов органических реакций

Isomers and conformers of [12]annulene (cyclododecahexaene)

Methods: MM (Marvin) — RM1 (MOPAC2009) — DFT (PRIRODA).
Geometry and energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) (PRIRODA program).

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download xyz coordinates file with chemical shifts.
37.07 37.07 35.83 35.83 33.66 33.66 30.94 30.94 28.10 28.10 27.33 27.33 25.13 25.13 24.53 24.53 23.31 23.31 21.01 21.01 19.07 19.07 18.64 18.64 18.43 18.43 16.99 16.99 13.36 13.36 10.37 10.37 10.06 10.06 9.38 9.38 9.06 9.06 6.28 6.28 5.85 5.85 2.78 2.78 2.34 2.34 0.75 0.75 0.00 0.00

Calculated 1H NMR spectra (ignoring spin-spin coupling):