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

• Grant number: 17/20890-1
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: November 01, 2017
• End date: October 31, 2020
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Claudio Francisco Tormena
• Grantee: Renan Vidal Viesser
• Host 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.

Scientific publications

(8)

(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)

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. (15/08541-6, 17/20890-1)

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. (16/24109-0, 15/08541-6, 14/12776-6, 17/20890-1)

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. (11/17357-3, 14/21930-9, 12/12414-1, 17/20890-1, 15/20106-3, 15/08541-6, 17/17750-3, 13/03477-2)

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, p. 8-pg., 2019-12-08. (15/08541-6, 17/20890-1)

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. (15/08541-6, 17/20890-1)

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. (17/20890-1, 17/17750-3, 15/08541-6, 14/25903-6, 18/07308-4)

SOARES, JOAO VITOR; DAL POGGETTO, GUILHERME; VIESSER, RENAN V.; COUTO, UENIFER R.; TORMENA, CLAUDIO F.. Stereoelectronic interactions: A booster for (4)J(HF) transmission. Magnetic Resonance in Chemistry, v. 60, n. 5, p. 8-pg., 2022-01-22. (15/08541-6, 17/20890-1, 20/10246-0, 16/24331-4, 18/19253-0)

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. (17/20890-1, 15/08541-6)