Formation of "heterocycle": mechanism
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]
Animation of IRC path
Jan 19 2021
| |
|
| |
|