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

Лаборатория изучения механизмов органических реакций

Conformers and 1,2-shift of carbocations with allene-migrant

Methods for conformers search: MM (Marvin) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) and geometry DFT/PBE/L1 (cc-pVDZ) (PRIRODA program).

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.
9.99 9.99 6.73 6.73 4.96 4.96 3.62 3.62 0.53 0.53 0.00 0.00
9.36 9.36 5.03 5.03 3.19 3.19 2.94 2.94 2.16 2.16 1.53 1.53 0.67 0.67 0.00 0.00
17.28 17.28 14.26 14.26 10.73 10.73 9.79 9.79 8.89 8.89 0.71 0.71 0.00 0.00
17.82 17.82 14.10 14.10 9.73 9.73 8.56 8.56 7.34 7.34 2.95 2.95 0.00 0.00
© Журнал органической химии
© Russian Journal of Organic Chemistry