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

Лаборатория изучения механизмов органических реакций

Conformational analysis of 2.1.1-cryptand
(4,7,13,18-tetraoxa-1,10-diazabicyclo[8.5.5]icosane)

Methods: MM (Marvin+Vconf+Tinker) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) and geometry by 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.
16.87 16.87 16.53 16.53 15.75 15.75 15.53 15.53 28.45 28.45 14.83 14.83 14.61 14.61 13.93 13.93 13.33 13.33 13.32 13.32 13.26 13.26 13.07 13.07 13.03 13.03 12.98 12.98 12.84 12.84 12.56 12.56 12.19 12.19 11.84 11.84 11.77 11.77 11.50 11.50 11.42 11.42 11.40 11.40 11.07 11.07 10.82 10.82 10.74 10.74 10.52 10.52 10.49 10.49 10.42 10.42 10.24 10.24 9.93 9.93 9.92 9.92 9.87 9.87 9.82 9.82 9.81 9.81 9.76 9.76 9.75 9.75 9.65 9.65 9.58 9.58 9.50 9.50 9.36 9.36 9.30 9.30 9.13 9.13 9.07 9.07 9.07 9.07 9.03 9.03 9.02 9.02 8.95 8.95 8.86 8.86 8.76 8.76 8.74 8.74 8.59 8.59 8.41 8.41 8.34 8.34 8.21 8.21 8.18 8.18 8.18 8.18 8.13 8.13 7.90 7.90 7.88 7.88 7.87 7.87 7.86 7.86 7.82 7.82 7.77 7.77 7.71 7.71 7.62 7.62 7.59 7.59 7.57 7.57 7.49 7.49 7.46 7.46 7.46 7.46 7.42 7.42 7.38 7.38 7.37 7.37 7.37 7.37 7.32 7.32 7.32 7.32 7.25 7.25 7.25 7.25 7.19 7.19 7.14 7.14 7.11 7.11 7.07 7.07 7.05 7.05 7.04 7.04 7.00 7.00 6.97 6.97 6.97 6.97 6.97 6.97 6.70 6.70 6.68 6.68 6.60 6.60 6.60 6.60 6.56 6.56 6.52 6.52 6.51 6.51 6.51 6.51 6.40 6.40 6.38 6.38 6.22 6.22 6.18 6.18 6.15 6.15 6.14 6.14 6.13 6.13 6.09 6.09 6.06 6.06 6.04 6.04 6.04 6.04 6.03 6.03 5.97 5.97 5.94 5.94 5.84 5.84 5.73 5.73 5.69 5.69 5.64 5.64 5.64 5.64 5.61 5.61 5.59 5.59 5.54 5.54 5.52 5.52 5.47 5.47 5.18 5.18 5.13 5.13 5.08 5.08 5.07 5.07 5.02 5.02 4.97 4.97 4.91 4.91 4.82 4.82 4.71 4.71 4.65 4.65 4.64 4.64 4.62 4.62 4.57 4.57 4.50 4.50 4.35 4.35 4.23 4.23 4.21 4.21 4.04 4.04 4.02 4.02 3.89 3.89 3.88 3.88 3.81 3.81 3.78 3.78 3.75 3.75 3.73 3.73 3.50 3.50 3.46 3.46 3.43 3.43 3.29 3.29 3.22 3.22 3.05 3.05 2.96 2.96 2.70 2.70 2.56 2.56 2.46 2.46 2.43 2.43 2.35 2.35 2.19 2.19 2.14 2.14 2.07 2.07 1.61 1.61 0.87 0.87 0.00 0.00

Conformational analysis of 2.1.1-cryptand Li+ complex

Methods: MM (Marvin) — PM6 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) and geometry by 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.
21.79 21.79 18.58 18.58 16.69 16.69 13.67 13.67 12.90 12.90 12.83 12.83 12.74 12.74 12.70 12.70 12.65 12.65 12.42 12.42 12.35 12.35 12.32 12.32 11.81 11.81 11.22 11.22 11.06 11.06 10.85 10.85 10.79 10.79 10.39 10.39 9.73 9.73 9.62 9.62 9.48 9.48 9.44 9.44 8.94 8.94 8.88 8.88 8.84 8.84 8.77 8.77 8.47 8.47 8.26 8.26 7.88 7.88 7.83 7.83 7.82 7.82 7.63 7.63 7.61 7.61 7.44 7.44 7.38 7.38 7.15 7.15 7.11 7.11 7.06 7.06 6.99 6.99 6.73 6.73 5.87 5.87 5.71 5.71 5.23 5.23 5.16 5.16 5.11 5.11 4.90 4.90 4.80 4.80 4.76 4.76 4.11 4.11 3.58 3.58 3.42 3.42 0.00 0.00