Computational and experimental studies of hydrogen bonding involving organic F atoms as acceptors

• Grant number: 22/16188-8
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: October 01, 2023
• Status: Discontinued
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Rodrigo Antonio Cormanich
• Grantee: Guilherme Cariello Silva
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated scholarship(s): 24/04937-1 - Experimental and Theoretical Studies for Site-Selective Fluorination of Complex Molecules, BE.EP.DR

Abstract

The understanding of the F atom's physicochemical properties in organofluorine compounds is of paramount importance, given the fact that they represent ~30% of pharmaceutical and agrochemical compounds in the market nowadays. These atoms may act as hydrogen bond (H-bond) acceptors and form such interactions with OH groups (among other H donors) in biological media, being works related to the study of the participation of this atom in non-covalent interactions constantly growing. In this research project, The JFH(O) spin-spin coupling constant (SSCC) will be evaluated for representative compounds recently synthesized in professor Thomas Lectka's group both experimentally by 1H and 19F NMR and theoretically using the natural bond orbital (NBO) analysis, the quantum theory of atoms in molecules (QTAIM) and the non-covalent interactions (NCI) methods. (AU)