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

Лаборатория изучения механизмов органических реакций

Conformational anlysis of R- and S-intermediates

Methods of conformational anlysis: MM (Vconf) — MOPAC (RM1) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).




7.55 7.55 6.65 6.65 6.24 6.24 6.20 6.20 5.31 5.31 5.31 5.31 3.36 3.36 3.29 3.29 2.64 2.64 2.54 2.54 1.05 1.05 1.03 1.03 0.12 0.12 0.00 0.00

Conformational anlysis of Z and E

Methods of conformational anlysis: MM (Vconf) — MOPAC (RM1) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).



14.93 14.93 13.24 13.24 12.11 12.11 11.98 11.98 11.81 11.81 11.65 11.65 9.30 9.30 6.56 6.56 3.06 3.06 2.74 2.74 2.55 2.55 2.12 2.12 1.90 1.90 1.77 1.77 0.02 0.02 0.00 0.00

Conformational anlysis of Z and E

Methods of conformational anlysis: MM (marvin (for Z only) + Vconf) — MOPAC (RM1) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).



17.52 17.52 16.59 16.59 16.22 16.22 14.86 14.86 13.65 13.65 13.38 13.38 12.97 12.97 12.97 12.97 12.38 12.38 12.33 12.33 11.35 11.35 11.13 11.13 5.74 5.74 4.60 4.60 3.42 3.42 3.34 3.34 3.31 3.31 3.12 3.12 3.00 3.00 2.87 2.87 2.77 2.77 2.64 2.64 2.56 2.56 2.56 2.56 2.56 2.56 2.55 2.55 2.46 2.46 2.42 2.42 2.32 2.32 2.09 2.09 2.05 2.05 2.02 2.02 2.00 2.00 1.98 1.98 1.68 1.68 1.54 1.54 1.29 1.29 1.20 1.20 0.00 0.00

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

Conformational anlysis of 2Z- and 2E- methyl 5-[3-[(4-methoxyphenyl)methyl]-4,5- dioxo-1,3-oxazolidin-2-ylidene]pentanoate

Methods of conformational anlysis: MM (Vconf) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).



13.32 13.32 10.42 10.42 10.25 10.25 10.05 10.05 8.25 8.25 8.11 8.11 7.32 7.32 6.75 6.75 5.75 5.75 5.67 5.67 5.65 5.65 5.18 5.18 5.07 5.07 4.96 4.96 4.87 4.87 4.87 4.87 4.73 4.73 4.66 4.66 4.65 4.65 4.65 4.65 4.61 4.61 4.43 4.43 4.36 4.36 4.32 4.32 4.30 4.30 4.13 4.13 4.12 4.12 4.11 4.11 4.04 4.04 3.97 3.97 3.96 3.96 3.87 3.87 3.83 3.83 3.60 3.60 3.46 3.46 3.43 3.43 3.22 3.22 2.70 2.70 2.09 2.09 2.03 2.03 2.02 2.02 1.85 1.85 1.85 1.85 1.77 1.77 1.73 1.73 1.64 1.64 1.59 1.59 1.43 1.43 1.43 1.43 1.37 1.37 1.32 1.32 1.26 1.26 1.24 1.24 1.14 1.14 1.08 1.08 0.98 0.98 0.95 0.95 0.90 0.90 0.55 0.55 0.47 0.47 0.38 0.38 0.37 0.37 0.37 0.37 0.36 0.36 0.20 0.20 0.16 0.16 0.13 0.13 0.08 0.08 0.00 0.00

xyz-files with calculated chemical shifts averaged by all conformers (by Boltzmann distribution):
Z.xyzppm    E.xyzppm