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Synthesis of fluorinated derivatives of thymol and carvacrol and study of their physico-chemical properties

Grant number: 19/03855-3
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): April 01, 2019
Effective date (End): January 31, 2021
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Rodrigo Antonio Cormanich
Grantee:Bruno de Almeida Piscelli
Home 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


It is intended to make the fluorination by means of simple methodologies in organic synthesis, obtaining diazonium salts at different positions of the benzene ring for later fluorination of them. The physic-chemical properties of thymol and carvacrol are expected to be considerably different after inclusion of the fluorine atoms, which may present properties of interest to areas such as medicinal chemistry and agrochemicals. For physic-chemical studies of the compounds, it is intended to use 1H and 19F NMR. In addition, theoretical calculations of electronic structure, using Functional Density Theory ("DFT") and/or ab initio, with several basis sets available in commercial software packages such as GAUSSIAN-09, may be used for comparison and elucidation of experimental results.

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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.. The contribution of non-classical CHaxMIDLINE HORIZONTAL ELLIPSISOC hydrogen bonds to the anomeric effect in fluoro and oxa-methoxycyclohexanes. Physical Chemistry Chemical Physics, v. 23, n. 10, p. 5845-5851, . (18/03910-1, 19/03855-3, 19/05028-7)
CLARK, JOSHUA L.; TAYLOR, ALARIC; GEDDIS, AILSA; NEYYAPPADATH, RIFAHATH M.; PISCELLI, BRUNO A.; YU, CIHANG; CORDES, DAVID B.; SLAWIN, ALEXANDRA M. Z.; CORMANICH, RODRIGO A.; GULDIN, STEFAN; et al. Supramolecular packing of alkyl substituted Janus face all-cis 2,3,4,5,6-pentafluorocyclohexyl motifs. CHEMICAL SCIENCE, v. 12, n. 28, p. 9712-9719, . (18/03910-1, 19/03855-3)
PISCELLI, BRUNO A.; SANDERS, WILLIAM; YU, CIHANG; AL MAHARIK, NAWAF; LEBL, THOMAS; CORMANICH, RODRIGO A.; O'HAGAN, DAVID. Fluorine-Induced Pseudo-Anomeric Effects in Methoxycyclohexanes through Electrostatic 1,3-Diaxial Interactions. CHEMISTRY-A EUROPEAN JOURNAL, v. 26, n. 52, . (18/03910-1, 19/05028-7, 19/03855-3)

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