Study of helical vs zigzag geometry of perfluorinated compounds capable of forming intramolecular hydrogen bonds

• Grant number: 20/13525-8
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: November 01, 2020
• End date: February 28, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Rodrigo Antonio Cormanich
• Grantee: Gabriel Douglas da Silva
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 18/03910-1 - Physicochemical studies of fluorinated organic compounds: experimental and theoretical approaches, AP.JP

Abstract

It is proposed theoretical and experimental study of organofluorinated compounds , which may present geometry of its helical carbon chain and also intramolecular hydrogen bonds, which includes theoretical calculations of high-level electronic structure and studies by infrared and 1H, 13C and NMR spectroscopy. 19F. It is intended to carry out theoretical conformational studies of these molecules both in gas phase and in solution, using high-level ab initio and functional DFT methods with different sets of bases, to identify the predominant geometry of each compound in solution. Then, experimental spectroscopic studies of the compounds will be carried out. Thus, it is expected that the use of both theoretical and experimental calculations can help in understanding the helical effect of the F atom in perfluorinated compounds and obtain results that none of them alone could achieve.