Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН Лаборатория изучения механизмов органических реакций |
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Conformational analysis of [2.1.0] cryptandMethods: 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.
Conformational analysis of [Li+⊂ 2.1.0] cryptateMethods: MM (Marvin) — PM6 (MOPAC2009) — DFT (PRIRODA).Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).
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