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

Лаборатория изучения механизмов органических реакций

Conformational analysis of cyclohexanone

Methods: MM (Marvin+Vconf) — 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.
3.86 3.86 3.51 3.51 0.00 0.00

Conformational analysis of dianon etc.

Methods: MM (Marvin+Vconf) — 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.
7.36 7.36 6.49 6.49 6.41 6.41 5.91 5.91 5.55 5.55 5.54 5.54 5.28 5.28 5.24 5.24 5.16 5.16 5.14 5.14 5.03 5.03 5.00 5.00 4.56 4.56 4.51 4.51 4.46 4.46 4.41 4.41 4.35 4.35 3.90 3.90 3.89 3.89 3.78 3.78 3.71 3.71 3.70 3.70 3.68 3.68 3.00 3.00 2.80 2.80 2.58 2.58 2.22 2.22 2.10 2.10 1.67 1.67 1.37 1.37 1.35 1.35 1.28 1.28 1.14 1.14 0.94 0.94 0.85 0.85 0.32 0.32 0.00 0.00

Energy (without ZPE) and geometry riMP2/PBE/L1 (cc-pVDZ) (PRIRODA program).
7.81 7.81 7.74 7.74 7.45 7.45 7.32 7.32 7.28 7.28 7.20 7.20 7.19 7.19 6.95 6.95 5.62 5.62 5.58 5.58 5.57 5.57 5.50 5.50 5.47 5.47 5.38 5.38 5.08 5.08 5.00 5.00 4.88 4.88 4.40 4.40 4.39 4.39 4.17 4.17 4.07 4.07 3.69 3.69 3.32 3.32 3.18 3.18 2.69 2.69 2.10 2.10 2.02 2.02 1.30 1.30 1.24 1.24 1.17 1.17 0.86 0.86 0.72 0.72 0.61 0.61 0.58 0.58 0.58 0.58 0.49 0.49 0.00 0.00

Conformational analysis of dianon condensation products

Methods: MM (Marvin+Vconf) — 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.
14.51 14.51 14.07 14.07 13.99 13.99 13.28 13.28 13.16 13.16 12.92 12.92 12.15 12.15 11.94 11.94 11.69 11.69 11.58 11.58 11.52 11.52 11.36 11.36 11.31 11.31 10.96 10.96 10.52 10.52 10.43 10.43 10.42 10.42 10.31 10.31 10.25 10.25 10.23 10.23 10.12 10.12 10.00 10.00 9.84 9.84 9.66 9.66 9.63 9.63 9.61 9.61 9.57 9.57 9.56 9.56 9.54 9.54 9.49 9.49 9.45 9.45 9.42 9.42 9.30 9.30 9.12 9.12 9.10 9.10 8.78 8.78 8.65 8.65 8.63 8.63 8.62 8.62 8.60 8.60 8.61 8.61 8.54 8.54 8.47 8.47 8.19 8.19 8.16 8.16 8.14 8.14 8.06 8.06 8.02 8.02 7.99 7.99 7.95 7.95 7.86 7.86 7.83 7.83 7.80 7.80 7.73 7.73 7.68 7.68 7.66 7.66 7.62 7.62 7.60 7.60 7.52 7.52 7.47 7.47 7.45 7.45 7.38 7.38 7.37 7.37 7.30 7.30 7.24 7.24 7.18 7.18 7.05 7.05 7.02 7.02 6.77 6.77 6.72 6.72 6.40 6.40 6.26 6.26 6.25 6.25 6.14 6.14 6.13 6.13 6.08 6.08 6.01 6.01 6.01 6.01 5.99 5.99 5.86 5.86 5.75 5.75 5.75 5.75 5.62 5.62 5.40 5.40 5.26 5.26 5.23 5.23 5.24 5.24 5.19 5.19 5.18 5.18 5.09 5.09 5.06 5.06 5.06 5.06 5.00 5.00 4.98 4.98 4.98 4.98 4.92 4.92 4.90 4.90 4.78 4.78 4.67 4.67 4.67 4.67 4.54 4.54 4.37 4.37 4.24 4.24 4.18 4.18 3.97 3.97 3.96 3.96 3.92 3.92 3.92 3.92 3.89 3.89 3.84 3.84 3.76 3.76 3.70 3.70 3.42 3.42 3.06 3.06 2.45 2.45 2.19 2.19 2.00 2.00 1.80 1.80 1.73 1.73 1.54 1.54 1.28 1.28 1.13 1.13 1.07 1.07 0.59 0.59 0.54 0.54 0.35 0.35 0.17 0.17 0.08 0.08 0.00 0.00

Conformational analysis of dehydratation products

Methods: MM (Marvin+Vconf) — 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.
14.95 14.95 12.87 12.87 12.25 12.25 11.64 11.64 11.18 11.18 10.80 10.80 10.71 10.71 10.70 10.70 10.62 10.62 10.54 10.54 10.50 10.50 10.41 10.41 10.09 10.09 9.57 9.57 9.45 9.45 9.34 9.34 9.26 9.26 9.01 9.01 8.90 8.90 8.79 8.79 8.53 8.53 8.50 8.50 8.30 8.30 8.23 8.23 7.99 7.99 7.85 7.85 7.78 7.78 7.67 7.67 7.62 7.62 7.47 7.47 7.18 7.18 7.14 7.14 7.14 7.14 7.10 7.10 6.82 6.82 6.68 6.68 6.64 6.64 6.63 6.63 6.43 6.43 6.43 6.43 6.22 6.22 6.16 6.16 6.16 6.16 6.11 6.11 6.07 6.07 6.06 6.06 5.92 5.92 5.83 5.83 5.66 5.66 5.53 5.53 5.36 5.36 5.28 5.28 5.22 5.22 5.19 5.19 5.15 5.15 4.79 4.79 4.78 4.78 4.70 4.70 4.69 4.69 4.62 4.62 4.48 4.48 4.47 4.47 4.41 4.41 4.38 4.38 4.23 4.23 4.10 4.10 4.03 4.03 3.99 3.99 3.67 3.67 3.64 3.64 3.57 3.57 3.53 3.53 3.49 3.49 3.35 3.35 3.24 3.24 3.02 3.02 2.90 2.90 2.88 2.88 2.78 2.78 2.56 2.56 2.53 2.53 1.91 1.91 1.83 1.83 1.50 1.50 1.43 1.43 1.39 1.39 1.28 1.28 1.21 1.21 1.19 1.19 1.13 1.13 0.93 0.93 0.85 0.85 0.77 0.77 0.73 0.73 0.39 0.39 0.29 0.29 0.00 0.00