Conformers of ENB oligomer (as model of syndiotactic PENB)

Tinker scan (MMFF94 force field, energy window 20 kcal/mol) has generated 892 conformers.
99 most stable conformers have optimized by DFT/PBE/L1 (PRIRODA program).
Energy and chemical shifts have calculated at DFT/PBE/L22 level.
Grimme's D3 dispersion corrections are for optimized geometries.

On figure(s) below click on the level title to download 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 0.07 0.07 0.30 0.30 0.35 0.35 0.48 0.48 0.49 0.49 0.55 0.55 0.56 0.56 0.75 0.75 0.76 0.76 0.80 0.80 0.81 0.81 0.81 0.81 0.90 0.90 0.98 0.98 1.03 1.03 1.06 1.06 1.08 1.08 1.22 1.22 1.24 1.24 1.25 1.25 1.25 1.25 1.25 1.25 1.30 1.30 1.51 1.51 1.53 1.53 1.53 1.53 1.54 1.54 1.67 1.67 1.72 1.72 1.76 1.76 1.78 1.78 1.83 1.83 1.83 1.83 1.85 1.85 1.88 1.88 1.90 1.90 1.95 1.95 1.99 1.99 2.08 2.08 2.09 2.09 2.10 2.10 2.14 2.14 2.18 2.18 2.27 2.27 2.37 2.37 2.41 2.41 2.42 2.42 2.44 2.44 2.47 2.47 2.47 2.47 2.48 2.48 2.48 2.48 2.49 2.49 2.51 2.51 2.52 2.52 2.56 2.56 2.63 2.63 2.65 2.65 2.70 2.70 2.75 2.75 2.76 2.76 2.77 2.77 2.81 2.81 2.82 2.82 2.85 2.85 2.86 2.86 2.88 2.88 2.91 2.91 2.94 2.94 3.00 3.00 3.01 3.01 3.02 3.02 3.08 3.08 3.09 3.09 3.12 3.12 3.12 3.12 3.15 3.15 3.15 3.15 3.20 3.20 3.25 3.25 3.27 3.27 3.28 3.28 3.30 3.30 3.39 3.39 3.41 3.41 3.44 3.44 3.46 3.46 3.47 3.47 3.52 3.52 3.54 3.54 3.67 3.67 3.69 3.69 3.71 3.71 3.74 3.74 3.79 3.79 3.80 3.80 3.91 3.91 4.21 4.21

Conformers of ENB oligomer (as model of isotactic PENB)

Tinker scan (MMFF94 force field, energy window 20 kcal/mol) has generated 11473 conformers.
99 most stable conformers have optimized by DFT/PBE/L1 (PRIRODA program).
Energy and chemical shifts have calculated at DFT/PBE/L22 level.
Grimme's D3 dispersion corrections are for optimized geometries.

Isotactic conformers are 26 kcal/mol less stable than syndiotactic ones.

On figure(s) below click on the level title to download 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 0.12 0.12 0.12 0.12 0.14 0.14 0.16 0.16 0.48 0.48 0.53 0.53 0.53 0.53 0.54 0.54 0.54 0.54 0.57 0.57 0.57 0.57 0.59 0.59 0.59 0.59 0.63 0.63 0.63 0.63 0.72 0.72 0.78 0.78 0.80 0.80 1.12 1.12 1.13 1.13 1.14 1.14 1.15 1.15 1.16 1.16 1.18 1.18 1.18 1.18 1.21 1.21 1.24 1.24 1.26 1.26 1.57 1.57 1.58 1.58 1.66 1.66 1.66 1.66 1.72 1.72 1.82 1.82 2.01 2.01 2.04 2.04 2.04 2.04 2.06 2.06 2.07 2.07 2.08 2.08 2.17 2.17 2.19 2.19 2.23 2.23 2.23 2.23 2.24 2.24 2.29 2.29 2.61 2.61 2.62 2.62 2.63 2.63 2.64 2.64 2.66 2.66 2.67 2.67 2.68 2.68 2.70 2.70 2.73 2.73 2.77 2.77 2.77 2.77 2.85 2.85 2.88 2.88 2.90 2.90 2.90 2.90 3.01 3.01 3.01 3.01 3.02 3.02 3.07 3.07 3.07 3.07 3.07 3.07 3.10 3.10 3.11 3.11 3.13 3.13 3.15 3.15 3.24 3.24 3.26 3.26 3.29 3.29 3.29 3.29 3.31 3.31 3.32 3.32 3.33 3.33 3.35 3.35 3.39 3.39 3.40 3.40 3.41 3.41 3.44 3.44 3.46 3.46 3.50 3.50 3.52 3.52 3.57 3.57 3.63 3.63 3.65 3.65 3.71 3.71 3.72 3.72 3.75 3.75 3.76 3.76 3.84 3.84 3.91 3.91 3.95 3.95 4.07 4.07 4.09 4.09

02 Sept 2019