In the last two decades, many advances have been made in the conformational study of molecules and NMR parameters such as shielding constants (Ã), chemical shifts (´), and coupling constants (J) using quantum calculations. Most of these studies were and still are carried out in the gas phase. However, understanding the molecular behavior and experimental trends of NMR parameters in solution is still a challenge, especially when solute-solvent interactions and relativity have a remarkable effect, which demands a high computational level. Fluorine is an atom that provides interesting physicochemical, electronic, biological, and reactivity properties to the molecules that contain it, compared with non-fluorinated counterparts, often being important precursors of organic chemistry, mainly applied in the pharmaceutical industry. For this reason, an investigation is proposed in this project to study the coupling constants between 19F and 1H nuclei (JFH) through a more realistic method, combining Car-Parrinello ab initio molecular dynamics, concerning modeling the explicit solvent-solute interactions, and relativistic density functional theory NMR calculations. Thus, fluorine-containing molecules will be investigated to obtain important insights about F···H-N hydrogen bonds, conformation, and solvation effects, for a better understanding of the JFH-coupling transmission pathway.
News published in Agência FAPESP Newsletter about the scholarship: