Conformers and chemical shifts of Katya's structures



Conformational analysis: Tinker's scan [J. Chem. Theory Comput. 2018, 14, 10, 5273–5289] (MMFF94 force field, energy window 20 kcal/mol).
Geometry optimization by DFT/PBE/Λ1 (PRIRODA program [Chem. Phys. Lett. 1997, 281, 151; Russ. Chem. Bull. 2005, 54, 820])
with thermochemical ΔG (298.15 K) and Grimme's D3(BJ) dispersion corrections [J.Chem. Phys. 2010, 132, 154104; J. Comp. Chem. 2011, 32, 1456] for the energy of optimized geometry
Chemical shifts have calculated at DFT/PBE/Λ22 level.
Basis sets Λ1 and Λ22: [Chem. Phys. Lett. 2005, 416, 116; Theor Chem Acc (2019) 138: 40].

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

0.00 0.00 0.11 0.11 3.25 3.25 5.99 5.99 7.18 7.18 10.85 10.85 11.75 11.75 0.00 0.00 0.88 0.88 3.84 3.84 4.73 4.73 5.94 5.94 6.70 6.70 9.89 9.89 11.30 11.30 0.00 0.00 1.08 1.08 1.25 1.25 1.41 1.41 2.52 2.52 2.63 2.63 3.57 3.57 4.42 4.42 4.93 4.93 5.67 5.67 5.76 5.76 6.50 6.50 7.34 7.34 7.55 7.55 7.73 7.73 7.82 7.82 8.19 8.19 8.43 8.43 9.84 9.84 11.23 11.23 11.39 11.39 11.85 11.85 12.00 12.00 13.69 13.69 15.99 15.99 16.52 16.52 16.89 16.89

June 10 2020