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Evaluation of shielding and transmission mechanisms of 1H, 13C and 19F NMR

Grant number: 17/20890-1
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): November 01, 2017
Effective date (End): October 31, 2020
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Principal researcher:Claudio Francisco Tormena
Grantee:Renan Vidal Viesser
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:15/08541-6 - Nuclear magnetic resonance spectroscopy: beyond molecular structure assignment, AP.TEM

Abstract

This proposal is related to the application of quantum mechanics calculations to evaluate the influence of electronic density on the shielding tensor for 13C and 19F nuclei and for the coupling constants involving these nuclei with 1H. The decomposition analysis related to magnetic properties will be performed in terms of localized molecular orbitals, which should identify the mechanism involved in shielding/deshielding and in the transmission of coupling constant through chemical bond or through space. Besides the analysis in term of occupied and non-occupied orbitals, the Fermi contact, spin-dipolar, di- and paramagnetic operators will be analysed to determine the contribution of the stereoelectronic interaction on the chemical shift and coupling constant in NMR.

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Scientific publications (6)
(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)
VIESSER, RENAN V.; TORMENA, CLAUDIO F. Inverse halogen dependence in anion C-13 NMR. Physical Chemistry Chemical Physics, v. 23, n. 4, p. 3019-3030, JAN 28 2021. Web of Science Citations: 0.
VIESSER, RENAN V.; TORMENA, CLAUDIO F. Counterintuitive deshielding on the C-13 NMR chemical shift for the trifluoromethyl anion. Magnetic Resonance in Chemistry, v. 58, n. 6, SI DEC 2019. Web of Science Citations: 0.
BATISTA, PATRICK R.; KARAS, LUCAS J.; VIESSER, RENAN V.; DE OLIVEIRA, CYNTHIA C.; GONCALVES, MARCOS B.; TORMENA, CLAUDIO F.; RITTNER, ROBERTO; DUCATI, LUCAS C.; DE OLIVEIRA, PAULO R. Dealing with Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches. Journal of Physical Chemistry A, v. 123, n. 40, p. 8583-8594, OCT 10 2019. Web of Science Citations: 0.
NEPEL, ANGELITA; VIESSER, RENAN V.; TORMENA, CLAUDIO F. (1)J(CH) Coupling in Benzaldehyde Derivatives: Ortho Substitution Effect. ACS OMEGA, v. 4, n. 1, p. 1494-1503, JAN 2019. Web of Science Citations: 1.
BARBOSA, THAIS M.; VIESSER, RENAN V.; MARTINS, LUCAS G.; RITTNER, ROBERTO; TORMENA, CLAUDIO F. The Antagonist Effect of Nitrogen Lone Pair: (3)J(HF) versus (5)J(HF). ChemPhysChem, v. 19, n. 11, p. 1358-1362, JUN 5 2018. Web of Science Citations: 1.
VIESSER, RENAN V.; DUCATI, LUCAS C.; TORMENA, CLAUDIO F.; AUTSCHBACH, JOCHEN. The halogen effect on the C-13 NMR chemical shift in substituted benzenes. Physical Chemistry Chemical Physics, v. 20, n. 16, p. 11247-11259, APR 28 2018. Web of Science Citations: 9.

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