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Synthesis, physicochemical properties and crystal structure simulations of organofluorine compounds

Grant number: 21/09716-5
Support Opportunities:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): March 01, 2022
Effective date (End): October 31, 2022
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 research grant:18/03910-1 - Physicochemical studies of fluorinated organic compounds: experimental and theoretical approaches, AP.JP


The aim of this project is to, through theoretical methods including high level calculations using DFT, QM/MM and semi-empirical methods (GFN2-xTB), as well as experimental methods, synthesize and investigate the physicochemical properties and supramolecular packing from fluorocyclohexanes with "Janus Face" motifs. The study will comprehend geometric optimizations of molecular crystals, calculations with state-of-the-art quantum chemistry methods for the estimation of binding energy in solid state and investigation of the intramolecular interactions that govern the gas-phase and solution geometry of these systems. In addition, it is intended that the student spends 1 year from this grant at University of St Andrews, Scotland, under the supervision of Profs. David O'Hagan and Michael Bühl. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
PISCELLI, BRUNO A.; O'HAGAN, DAVID; CORMANICH, RODRIGO A.. Contribution of Hyperconjugation and Inductive Effects to the Pseudo-anomeric Effect in 4-Substituted Methoxycyclohexanes. Journal of Physical Chemistry A, v. N/A, p. 5-pg., . (18/03910-1, 21/09716-5)
YU, CIHANG; PISCELLI, BRUNO A.; AL MAHARIK, NAWAF; CORDES, DAVID B.; SLAWIN, ALEXANDRA M. Z.; CORMANICH, RODRIGO A.; O'HAGAN, DAVID. Unexpected triaxial preferences in some all-syn 1,3,5-trifluorocyclohexanes. CHEMICAL COMMUNICATIONS, v. 58, n. 92, p. 4-pg., . (18/03910-1, 21/09716-5)

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