Study of the geometry and physicochemical properties of fluorinated polymers: PVF and PVDF

• Grant number: 22/13984-8
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: November 01, 2022
• End date: March 31, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic Chemistry
• Principal Investigator: Rodrigo Antonio Cormanich
• Grantee: Davi Medeiros Fortunato Cantanhede
• 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 the theoretical and experimental study of organofluorinate compounds, which can show helical carbon chain geometry, comprising theoretical calculations of high-level electronic structure and studies by infrared and 1H, 13C and 19F NMR spectroscopies. At first, we intend to carry out conformational theoretical studies of these molecules both in the 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. In this way, it is expected that the use of both theoretical and experimental calculations can help to understand the helical effect of the F atom in PVF (Polyvinylidene) and PVDF (polyvinylidene fluoride) polymers and obtain results that neither of them could achieve separately.