Relationship between molecular electronic structure and heavy atom effect on 13C NMR chemical shift

• Grant number: 12/12414-1
• Support type: Scholarships in Brazil - Doctorate
• Effective date (Start): September 01, 2012
• Effective date (End): August 25, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Organic 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 scholarship(s): 15/20106-3 - Effects of donating and withdrawing electrons groups on 13C NMR shielding tensor in halo-benzenes derivatives, BE.EP.DR

Abstract

The project under evaluation involves the effects of stereoelectronic interactions on 13C NMR chemical shifts for molecules containing heavy atoms. It is proposed a description about how stereoelectronic interactions affect the Spin-Orbit component of the nuclear shielding tensor, which may be ascribed as responsible for heavy atom effects on 13C NMR. The joint experimental and theoretical analyses may allow us to determine the most important interactions responsible for the experimental behaviour of 13C NMR chemical shifts for compounds containing heavy atoms.

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.; 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.

VIESSER, RENAN V.; DUCATI, LUCAS C.; TORMENA, CLAUDIO F.; AUTSCHBACH, JOCHEN. The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest. CHEMICAL SCIENCE, v. 8, n. 9, p. 6570-6576, SEP 2017. Web of Science Citations: 13.

KARAS, LUCAS J.; BATISTA, PATRICK R.; VIESSER, RENAN V.; TORMENA, CLAUDIO F.; RITTNER, ROBERTO; DE OLIVEIRA, PAULO R. Trends of intramolecular hydrogen bonding in substituted alcohols: a deeper investigation. Physical Chemistry Chemical Physics, v. 19, n. 25, p. 16904-16913, JUL 7 2017. Web of Science Citations: 14.

VIESSER, RENAN V.; DUCATI, LUCAS C.; AUTSCHBACH, JOCHEN; TORMENA, CLAUDIO F. NMR spin-spin coupling constants: bond angle dependence of the sign and magnitude of the vicinal (3)J(HF) coupling. Physical Chemistry Chemical Physics, v. 18, n. 34, p. 24119-24128, SEP 14 2016. Web of Science Citations: 4.

VIESSER, RENAN V.; DUCATI, LUCAS C.; AUTSCHBACH, JOCHEN; TORMENA, CLAUDIO F. Effects of stereoelectronic interactions on the relativistic spin-orbit and paramagnetic components of the C-13 NMR shielding tensors of dihaloethenes. Physical Chemistry Chemical Physics, v. 17, n. 29, p. 19315-19324, 2015. Web of Science Citations: 8.

SOLHA, DANIELA C.; BARBOSA, THAIS M.; VIESSER, RENAN V.; RITTNER, ROBERTO; TORMENA, CLAUDIO F. Experimental and Theoretical Studies of Intramolecular Hydrogen Bonding in 3-Hydroxytetrahydropyran: Beyond AIM Analysis. Journal of Physical Chemistry A, v. 118, n. 15, p. 2794-2800, APR 17 2014. Web of Science Citations: 13.