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

Лаборатория изучения механизмов органических реакций

Conformational anlysis of 1,7,7-trimethyl-2-exo-methylethylamino-bicyclo[2.2.1]heptane and rotation of methylethylamino group

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




8.53 8.53 7.18 7.18 5.03 5.03 5.02 5.02 4.85 4.85 4.65 4.65 4.59 4.59 4.42 4.42 3.67 3.67 3.59 3.59 3.38 3.38 3.34 3.34 2.94 2.94 2.00 2.00 1.80 1.80 1.62 1.62 1.05 1.05 0.54 0.54 0.00 0.00

Animation of methylethylamino group rotation

02-10-04-05-08-02 barrier 8.0 kcal/mole

Conformational anlysis of N,1,7,7-tetramethyl-N-{6-[methyl({1,7,7-trimethylbicyclo[2.2.1]heptan-2- yl})amino]hexyl}bicyclo[2.2.1]heptan-2-amine

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




5.33 5.33 4.05 4.05 3.82 3.82 3.76 3.76 3.03 3.03 2.76 2.76 2.64 2.64 2.49 2.49 2.48 2.48 2.41 2.41 2.27 2.27 2.13 2.13 1.72 1.72 1.58 1.58 1.57 1.57 1.56 1.56 1.55 1.55 1.53 1.53 1.50 1.50 1.50 1.50 1.13 1.13 1.13 1.13 1.10 1.10 1.09 1.09 1.08 1.08 0.98 0.98 0.95 0.95 0.94 0.94 0.93 0.93 0.91 0.91 0.89 0.89 0.86 0.86 0.57 0.57 0.57 0.57 0.54 0.54 0.54 0.54 0.51 0.51 0.37 0.37 0.35 0.35 0.01 0.01 0.00 0.00