Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН Лаборатория изучения механизмов органических реакций |
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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. Calculated 1H NMR spectra (ignoring spin-spin coupling): | ||||||||||||||||