| Grant number: | 22/10156-7 |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |
| Start date until: | November 01, 2022 |
| End date until: | July 02, 2026 |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry - Organic Chemistry |
| Principal Investigator: | Rodrigo Antonio Cormanich |
| Grantee: | Bruno de Almeida Piscelli |
| Host Institution: | Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil |
| Associated scholarship(s): | 23/14064-2 - Modeling the Interaction of Janus-Face Cyclohexanes with dsDNA and ssDNA, BE.EP.DD |
Abstract The aim of this project is to synthesize and study physico-chemical properties and supramolecular assembly of fluorinated cyclohexane rings that exhibit the Janus Face character through experimental and theoretical approaches, comprehending high level calculations of DFT, QM/MM and semi-empirical (GFN2-xTB) methods. The study will focus on geometry optimization simulations of molecular crystals, employing state-of-the-art quantum chemistry methods to estimate the complexation energies in solid state as well as the intramolecular interactions of the systems both in gas-phase and in solution. Furthermore, electronic structure calculations will be used to understand the classical and stereoelectronic effects governing the anomeric and pseudo-anomeric effects in cyclohexanes substituted in electron withdrawing groups (EWG). NBO (Natural Bonding Orbital) analysis and topological approaches such as NCI (Non-Covalent Interactions) and QTAIM (Quantum Theory of Atoms in Molecules), as well as implcit and explicit solvation models will be used to rationalize the anomeric and pseudo-anomeric preferences of the systems studied. (AU) | |
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