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

Лаборатория изучения механизмов органических реакций

Compound 26. 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).

Supplementary matirials for 26: compound26.doc



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

IRC path for Ph rotation (barrier 15 kcal/mol)

IRC path (concatenated xyz) for rotation

Compound 31. 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).

Supplementary matirials for 31: compound31.doc


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

Kinetik investigation of reaction oxalyl chloride with 19

Supplementary matirials: compound19.doc

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

This study was supported by the Program of Fundamental Research of the Presidium of the Russian Academy of Sciences "Development of Methods for Obtaining Chemical Substances and Creating New Materials" and the Russian Foundation for Basic Research (project no. 13-03-00427).