Stereodynamics of 1,3,5-tris(trifluoromethylsulfonyl)-1,3,5-triazinane: experimental and theoretical analysis

Dynamic NMR of 1,3,5-tris(trifluoromethylsulfonyl)-1,3,5-triazinane reveals two dynamic processes: ring inversion leading to equilibrium between two degenerate rotamers of Cs symmetry (ΔG≠ = 13.5 kcal/mol), and rotation about the S–N bond leading to equilibrium between the Cs (more stable) and C3v (2.12 kcal/mol less stable) rotamers (ΔG≠ = 13.0 kcal/mol).