Scholarship 23/10448-0 - Compostos orgânicos, Flúor - BV FAPESP
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Measurement of JFH and JNF couplings in organic compounds: a conformational study

Grant number: 23/10448-0
Support Opportunities:Scholarships abroad - Research Internship - Doctorate (Direct)
Start date until: January 31, 2024
End date until: January 30, 2025
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Claudio Francisco Tormena
Grantee:Cassia Chiari
Supervisor: Laura Castañar Acedo
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Institution abroad: Universidad Complutense de Madrid (UCM), Spain  
Associated to the scholarship:21/05095-6 - Conformational preferences on fluorine-containing molecules, BP.DD

Abstract

The fluorine atom has been the centre of attention of multiple studies in diverse areas, and it is not different within the NMR area. Fluorine is one of the most abundant atoms on the earth surface, however, the interest on it is due to the modifications that its incorporation on organic molecules provides to their chemical and physical properties, lipophilicity, basicity, permeation of cell membrane and bioavailability, generally imposed by the alterations on conformational stability and on conformational equilibrium. 19F NMR can be a powerful tool to perform conformational studies and structure elucidation of fluorinated compounds, and it is a field that shows rapid development. Therefore, the aim of this proposal is to measure the magnitude and sign of J couplings constant involving fluorine, hydrogen and nitrogen atoms, and to combine these data with theoretical calculations to perform conformational analysis of fluorinated amino alcohols, oximes, amides and tetrahydropyrans derivatives. To achieve this, the use of pure shift and IPAP NMR methods will be explored, as well as 1H-15N CLIP-HSQC and 1H 13C sel-HSQMBC-IP experiments. Lastly, it is also proposed to develop a new pulse sequence to measure JNF coupling constants at natural abundance, a currently unaddressed challenge. (AU)

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