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

Лаборатория изучения механизмов органических реакций

Racemization of Ar3COH

Energy (without ZPE) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).




26.78 26.78 9.86 9.86 9.14 9.14 9.02 9.02 8.97 8.97 8.59 8.59 8.47 8.47 8.12 8.12 8.10 8.10 7.68 7.68 6.73 6.73 6.66 6.66 5.70 5.70 4.92 4.92 4.52 4.52 4.30 4.30 4.25 4.25 4.18 4.18 3.86 3.86 2.42 2.42 0.00 0.00

IRC path for racemization of trityl propeller



Conformational anlysis of Ar3COH

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




12.39 12.39 9.93 9.93 9.78 9.78 9.77 9.77 9.68 9.68 9.66 9.66 9.40 9.40 8.72 8.72 8.68 8.68 8.49 8.49 8.44 8.44 8.37 8.37 8.18 8.18 8.11 8.11 8.07 8.07 7.95 7.95 7.78 7.78 7.75 7.75 7.58 7.58 7.52 7.52 7.50 7.50 7.44 7.44 7.30 7.30 7.28 7.28 7.05 7.05 6.54 6.54 6.35 6.35 6.14 6.14 6.12 6.12 6.03 6.03 5.99 5.99 5.99 5.99 5.94 5.94 5.77 5.77 5.68 5.68 5.50 5.50 4.86 4.86 4.36 4.36 4.10 4.10 4.05 4.05 3.87 3.87 3.78 3.78 3.73 3.73 3.70 3.70 3.62 3.62 3.38 3.38 3.30 3.30 2.65 2.65 2.48 2.48 2.29 2.29 0.28 0.28 0.00 0.00

Calculated 1H NMR spectrum (methyl region) of oL (chemical shifts are averaged by all conformers)