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

Лаборатория изучения механизмов органических реакций

"Диол" и продукты его гидрирования

Methods: MM (Marvin+Vconf+Tinker) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).



Conformers of (1R,2R,6S)-3-methyl-6-(prop-1-en-2-yl)cyclohex-3-ene-1,2-diol

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.
5.14 5.14 4.83 4.83 4.27 4.27 4.07 4.07 3.60 3.60 3.59 3.59 3.53 3.53 3.41 3.41 3.33 3.33 3.03 3.03 2.79 2.79 2.72 2.72 2.56 2.56 2.35 2.35 2.31 2.31 2.19 2.19 2.11 2.11 2.03 2.03 2.02 2.02 1.83 1.83 1.78 1.78 1.76 1.76 1.69 1.69 1.26 1.26 1.12 1.12 0.69 0.69 0.56 0.56 0.00 0.00

Conformers of (1R,2R,6S)-3-methyl-6-(propan-2-yl)cyclohex-3-ene-1,2-diol

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.
7.34 7.34 7.08 7.08 6.77 6.77 5.95 5.95 5.32 5.32 5.21 5.21 5.06 5.06 4.81 4.81 4.56 4.56 4.41 4.41 3.73 3.73 3.55 3.55 3.14 3.14 3.03 3.03 2.97 2.97 2.86 2.86 2.78 2.78 2.71 2.71 2.68 2.68 2.66 2.66 2.43 2.43 2.18 2.18 2.07 2.07 2.03 2.03 2.02 2.02 1.95 1.95 1.84 1.84 1.82 1.82 1.63 1.63 1.26 1.26 1.26 1.26 1.02 1.02 0.79 0.79 0.76 0.76 0.00 0.00

Conformers of (1R,2R,6S)-3-methyl-6-(propan-2-yl)cyclohexane-1,2-diol

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.
6.84 6.84 6.44 6.44 6.40 6.40 6.32 6.32 5.97 5.97 5.93 5.93 5.76 5.76 5.57 5.57 5.46 5.46 5.44 5.44 5.37 5.37 5.35 5.35 5.20 5.20 5.04 5.04 4.92 4.92 4.87 4.87 4.77 4.77 4.64 4.64 4.61 4.61 4.59 4.59 4.36 4.36 4.25 4.25 4.17 4.17 4.02 4.02 3.95 3.95 3.56 3.56 3.55 3.55 3.20 3.20 2.88 2.88 2.29 2.29 2.14 2.14 1.99 1.99 1.95 1.95 1.43 1.43 0.92 0.92 0.60 0.60 0.47 0.47 0.00 0.00
© Журнал органической химии
© Russian Journal of Organic Chemistry