Structures and solvent effects on the 1H and 13C NMR chemical shifts of the family of three pro-lithospermate molecules: DFT study

• Published in: AIP advances Vol. 13; no. 2; pp. 025359 - 025359-12
• Main Authors: Hadidjatou, Hamadou, Holtomo, Olivier, Motapon, Ousmanou
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 01.02.2023; AIP Publishing LLC
• Subjects: 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

The solvent effects on the structures and nuclear magnetic resonance spectroscopy of a series of three pro-lithospermate molecules are studied. These molecules include methyl pro-lithospermate, ethyl pro-lithospermate, and n-butyl pro-lithospermate, which exhibit enantiomers and diastereoisomers. Th...