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

Лаборатория изучения механизмов органических реакций

Conformational anlysis and PES of lactone L

Methods of conformational anlysis: MM (Vconf) — MOPAC (RM1) — DFT (PRIRODA).
PES investigation by DFT/PBE/L1 (cc-pVDZ) (PRIRODA program).



16.52 16.52 15.06 15.06 12.78 12.78 12.57 12.57 12.42 12.42 12.34 12.34 11.35 11.35 10.85 10.85 10.54 10.54 9.26 9.26 9.18 9.18 0.10 0.10 0.00 0.00

IRC path for L.1-TS3-L.5-TS4-L.2 reaction

IRC path (concatenated xyz) for L.1-TS3-L.5-TS4-L.2 reaction

xyz-files with calculated chemical shifts (DFT/PBE/L22 (cc-pCVTZ, Priroda)) of most stable conformers:
L.1.xyzppm    L.2.xyzppm