Cyclization of polyfluorinated carbocations

See http://limor3.nioch.nsc.ru/moloko/2020/KomarovVV_Rabota.pdf


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

Basis Λ1 [Chem. Phys. Lett. 2005, 416, 116; Theor Chem Acc (2019) 138: 40]: H (6s,2p)→[2s,1p]; C,F (10s,7p,3d)→[3s,2p,1d]

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) ==>

-4.68 -4.68 -1.81 -1.81 0.00 0.00 11.28 11.28 12.36 12.36 15.72 15.72 19.12 19.12 20.22 20.22 21.01 21.01 0.00 0.00 15.11 15.11 22.48 22.48

Nov 25 2020