Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space coupling in fluorinated amino alcohols.

The coupling constants in fluorinated amino alcohols were investigated through experimental and theoretical approaches. The experimental couplings were only reproduced theoretically when explicit solvation through molecular dynamics (MD) simulations was conducted in DMSO as the solvent. The combination of MD conformation sampling and DFT NMR spin-spin coupling calculations for these compounds reveals the simultaneous presence of through-space (TS) and hydrogen bond (H-bond) assisted coupling between fluorine and hydrogen of the NH group.