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Mechanistic investigations of the biginelli reaction using experimental and theoretical approaches

Grant number: 17/02364-0
Support type:Scholarships abroad - Research
Effective date (Start): August 01, 2017
Effective date (End): July 31, 2018
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal researcher:Rodrigo Antonio Cormanich
Grantee:Rodrigo Antonio Cormanich
Host: Daniel Singleton
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Research place: Texas A&M University, United States  

Abstract

In this research project we propose the mechanistic study of the Biginelli reaction, using theoretical and experimental approaches. Classical experimental approaches for mechanism reaction studies will be applied as kinetic isotope effects (KIE), crossover experiments, isolation or trapping of intermediates and determination of rate laws. Theoretical calculations will also be applied in order to compare with and elucidate the experimental results. Theoretical calculations based on ab initio theoretical methods and also using several DFT functionals will be carried out. Molecular Dynamics (MD) calculations will be applied in order to look for all atomic motions that transform reactants to products, which are not possible to be probed by conventional computational studies. It is expected that these calculations, not previously applied over the Biginelli reaction, may help to enlighten the mechanism of this very important reaction which is being aim of many debates currently into the literature.

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Scientific publications (5)
(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)
RODRIGUES JR, MANOEL T.; SANTOS, HUGO; ZEOLY, LUCAS A.; SIMONI, DEBORAH A.; MOYANO, ALBERT; COELHO, FERNANDO. Preparation of tetrahydro-1H-xanthen-1-one and chromen-1-one derivatives via a Morita-Baylis-Hillman/oxa-Michael/elimination cascade. ARKIVOC, n. 2, p. 77+, 2020. Web of Science Citations: 0.
MENDONCA, JOAO G. P.; FERNANDES, SERGIO A.; CORMANICH, RODRIGO A.; FREITAS, MATHEUS P. Anion effect on the conformational equilibrium of sulfamide and its N,N-diindolyl derivative: Insights on anion transportation. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. 31, n. 9 SEP 2018. Web of Science Citations: 0.
FERNANDES, FABIO DE SOUZA; CORMANICH, RODRIGO A.; ZEOLY, LUCAS A.; FORMIGA, ANDRE LUIZ B.; COELHO, FERNANDO. Employing Small Polyfunctionalized Molecules for a Diastereoselective Synthesis of Highly Substituted Indolines. EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, v. 2018, n. 24, p. 3211-3223, JUN 29 2018. Web of Science Citations: 4.
MARTINS, FRANCISCO A.; ZEOLY, LUCAS A.; CORMANICH, RODRIGO A.; FREITAS, MATHEUS P. Solution conformations for the flexible 1-chloro-1,1-difluoro-2-pentanol unveiled using multinuclear magnetic resonance. Tetrahedron, v. 74, n. 8, p. 880-883, FEB 22 2018. Web of Science Citations: 2.
ANDRADE, LAIZE A. F.; SILLA, JOSUE M.; CORMANICH, RODRIGO A.; FREITAS, MATHEUS P. Infrared Fingerprints of n(N) -> sigma{*}(NH) Hyperconjugation in Hydrazides. Journal of Organic Chemistry, v. 82, n. 23, p. 12181-12187, DEC 1 2017. Web of Science Citations: 2.

Please report errors in scientific publications list by writing to: cdi@fapesp.br.