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

Лаборатория изучения механизмов органических реакций

Conformational analysis of [2.1.0] cryptand

Methods: MM (Marvin+Vconf+Tinker) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).
This cryptand has very many (about 2000) stable conformations. Only 200 ones were calculated by DFT.

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.10 0.10 0.17 0.17 0.26 0.26 0.95 0.95 0.95 0.95 1.04 1.04 1.13 1.13 1.14 1.14 1.42 1.42 1.44 1.44 1.68 1.68 1.88 1.88 2.29 2.29 2.42 2.42 2.43 2.43 2.45 2.45 2.50 2.50 2.56 2.56 2.65 2.65 2.66 2.66 2.67 2.67 2.72 2.72 2.75 2.75 2.79 2.79 2.86 2.86 2.89 2.89 2.96 2.96 3.04 3.04 3.21 3.21 3.32 3.32 3.34 3.34 3.42 3.42 3.54 3.54 3.54 3.54 3.56 3.56 3.66 3.66 3.68 3.68 3.82 3.82 3.95 3.95 4.05 4.05 4.22 4.22 4.29 4.29 4.36 4.36 4.36 4.36 4.42 4.42 4.44 4.44 4.45 4.45 4.53 4.53 4.58 4.58 4.66 4.66 4.67 4.67 4.67 4.67 4.73 4.73 4.82 4.82 4.85 4.85 5.14 5.14 5.21 5.21 5.29 5.29 5.51 5.51 5.53 5.53 5.58 5.58 5.71 5.71 5.74 5.74 5.89 5.89 5.98 5.98 6.03 6.03 6.05 6.05 6.08 6.08 6.12 6.12 6.16 6.16 6.18 6.18 6.23 6.23 6.26 6.26 6.30 6.30 6.36 6.36 6.38 6.38 6.55 6.55 6.64 6.64 6.72 6.72 6.90 6.90 6.94 6.94 6.95 6.95 6.98 6.98 7.01 7.01 7.10 7.10 7.14 7.14 7.28 7.28 7.28 7.28 7.32 7.32 7.40 7.40 7.48 7.48 7.50 7.50 7.55 7.55 7.56 7.56 7.59 7.59 7.66 7.66 7.68 7.68 7.84 7.84 7.84 7.84 7.84 7.84 7.86 7.86 7.87 7.87 7.88 7.88 8.01 8.01 8.14 8.14 8.15 8.15 8.16 8.16 8.28 8.28 8.35 8.35 8.39 8.39 8.62 8.62 8.67 8.67 8.79 8.79 8.80 8.80 8.82 8.82 8.85 8.85 8.92 8.92 9.06 9.06 9.12 9.12 9.29 9.29 9.33 9.33 9.35 9.35 9.54 9.54 9.58 9.58 9.60 9.60 9.72 9.72 9.82 9.82 9.88 9.88 9.92 9.92 10.09 10.09 10.10 10.10 10.11 10.11 10.23 10.23 10.26 10.26 10.29 10.29 10.30 10.30 10.50 10.50 10.58 10.58 10.95 10.95 11.04 11.04 11.15 11.15 11.25 11.25 11.34 11.34 11.38 11.38 11.39 11.39 11.54 11.54 11.55 11.55 11.78 11.78 11.82 11.82 11.87 11.87 11.97 11.97 12.08 12.08 12.23 12.23 12.31 12.31 12.44 12.44 12.59 12.59 12.65 12.65 12.84 12.84 12.91 12.91 13.19 13.19 13.38 13.38 13.41 13.41 13.82 13.82 13.97 13.97 14.13 14.13 14.16 14.16 14.77 14.77 15.09 15.09 15.51 15.51 15.53 15.53 16.18 16.18 16.32 16.32 16.46 16.46 16.53 16.53 16.84 16.84

Conformational analysis of [Li+⊂ 2.1.0] cryptate

Methods: MM (Marvin) — PM6 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 1.28 1.28 1.31 1.31 1.72 1.72 1.98 1.98 2.44 2.44 2.66 2.66 2.76 2.76 3.32 3.32 3.88 3.88 4.26 4.26 5.46 5.46 6.11 6.11 6.25 6.25 6.83 6.83 6.88 6.88 7.05 7.05 7.14 7.14 7.55 7.55 7.59 7.59 8.20 8.20 10.02 10.02 15.32 15.32 16.45 16.45 21.69 21.69