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

Лаборатория изучения механизмов органических реакций

Conformers of tris(2,2,6,6-tetramethylbenzo[1,2-d;4,5-d']bis[1,3]dithiol-4-yl)methyl cation and transition states of "two-ring flip" aryl rotations

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



32.55 32.55 32.45 32.45 31.49 31.49 31.14 31.14 30.56 30.56 30.38 30.38 30.24 30.24 29.59 29.59 29.40 29.40 29.23 29.23 29.07 29.07 28.83 28.83 28.16 28.16 27.55 27.55 27.42 27.42 26.96 26.96 26.58 26.58 26.38 26.38 25.97 25.97 25.15 25.15 8.29 8.29 5.96 5.96 5.46 5.46 4.31 4.31 3.59 3.59 3.47 3.47 2.92 2.92 2.91 2.91 2.70 2.70 2.57 2.57 2.16 2.16 1.24 1.24 0.82 0.82 0.81 0.81 0.75 0.75 0.72 0.72 0.39 0.39 0.00 0.00

Energy levels and calculated chemical shifts

Energy (without ZPE) and chemical shifts by DFT/PBE/L22 (cc-cpVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

On figure(s) below click on level title to download or open xyz file
with calculated (DFT/PBE/L22) chemical shifts (5-th column)		 ==>
Click on energy level to view 3D structure (run jmol java-applet) ==>

0.00 0.00 0.23 0.23 0.47 0.47 0.48 0.48 0.55 0.55 0.61 0.61 0.65 0.65 2.25 2.25 2.50 2.50 2.53 2.53 3.08 3.08 3.21 3.21 4.03 4.03 5.18 5.18 5.49 5.49 7.97 7.97
Chemical shifts averaged by conformers

Protonation of sulphur atoms and disclosure of dithiole ring in conformer "a"




Energy (without ZPE) and chemical shifts by DFT/PBE/L22 (cc-cpVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

On figure(s) below click on level title to download or open xyz file
with calculated (DFT/PBE/L22) chemical shifts (5-th column)		 ==>
Click on energy level to view 3D structure (run jmol java-applet) ==>

0.00 0.00 0.81 0.81 1.22 1.22 1.70 1.70 2.74 2.74 3.11 3.11 3.71 3.71 4.60 4.60 8.47 8.47 9.10 9.10 9.66 9.66 10.37 10.37
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© Journal of Structural Chemistry