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

Лаборатория изучения механизмов органических реакций

Rearrangements of ethynyldimethylphenanthrenium cations

Energy (without ZPE) and chemical shifts by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

On figure below click on level title to download xyz or xyzppm file
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Click on energy level to view 3D structure and chemical shifts (run jmol java-applet) ==>

-7.27 -7.27 -2.10 -2.10 10.65 10.65 10.70 10.70 -12.22 -12.22 -5.42 -5.42 5.63 5.63 6.10 6.10 -18.14 -18.14 -7.47 -7.47 -2.21 -2.21 2.22 2.22 -23.63 -23.63 -9.78 -9.78 -9.12 -9.12 -9.02 -9.02 0.87 0.87