Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study - Hadidjatou, Hamadou; Holtomo, Olivier; Motapon, Ousmanou (AIP advances, 2023)
Keywords: Angles (geometry); Aromaticity; Atomic properties; Chemical equilibrium; Coupling (molecular); Density functional theory; Enantiomers; Harmonic oscillators; NMR; NMR spectroscopy; Nuclear magnetic resonance; Protons; Solvent effect; Solvents; Spin-spin coupling