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Assessment of conformational preferences on fluorine-containing molecules and study of transmission pathway for JFH couplings using Car-Parrinello molecular dynamics

Grant number: 21/09687-5
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): April 01, 2022
Effective date (End): March 31, 2024
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Claudio Francisco Tormena
Grantee:Patrick Rodrigues Batista
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:20/10246-0 - Nuclear magnetic resonance spectroscopy: from pulse sequences to structural assignments, AP.TEM

Abstract

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.

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