Revisiting NMR Through-Space J(FF) Spin-Spin Coupling Constants for Getting Insight into Proximate F---F Interactions

Author(s)

Contreras, Ruben H. ^[1] ; Llorente, Tomas ^[1] ; Ducati, Lucas Colucci ^[2] ; Tormena, Claudio Francisco ^[3]

Affiliation

^[1] Univ Buenos Aires, FCEyN, Dept Phys, Buenos Aires, DF - Argentina

^[2] Univ Sao Paulo, Inst Chem, BR-05513970 Sao Paulo - Brazil

^[3] Univ Campinas UNICAMP, Inst Chem, BR-13083970 Campinas, SP - Brazil

• Document type: Journal article
• Source: Journal of Physical Chemistry A; v. 118, n. 27, p. 5068-5075, JUL 10 2014.
• Web of Science Citations: 9

Abstract

At present times it is usual practice to mark biological compounds replacing an H for an F atom to study, by means of F-19 NMR spectroscopy, aspects such as binding sites and molecular folding features. This interesting methodology could nicely be improved if it is known how proximity interactions on the F atom affect its electronic structure as gauged through high-resolution F-19 NMR spectroscopy. This is the main aim of the present work and, to this end, differently substituted peri-difluoronaphthalenes are chosen as model systems. In such compounds are rationalized some interesting aspects of the diamagnetic and paramagnetic parts of the F-19 nuclear magnetic shielding tensor as well as the transmission mechanisms for the PSO and PC contributions to log indirect nuclear spin-spin coupling constants. (AU)

• FAPESP's process: 11/17357-3 - Relationship between molecular electronic structure, NMR parameters and conformational stability
• Grantee: Claudio Francisco Tormena
• Support Opportunities: Regular Research Grants
• FAPESP's process: 10/15765-4 - Transmission Mechanisms Study of Through Space J(FF) Scalar Coupling
• Grantee: Lucas Colucci Ducati
• Support Opportunities: Scholarships in Brazil - Post-Doctoral