Revisiting NMR Through-Space <i>J</i>_FF Spin–Spin Coupling Constants for Getting Insight into Proximate F‑-‑F Interactions

Abstract

At present times it is usual practice to mark biological compounds replacing an H for an F atom to study, by means of ¹⁹F 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 ¹⁹F NMR spectroscopy. This is the main aim of the present work and, to this end, differently substituted <i>peri-</i>difluoronaphthalenes are chosen as model systems. In such compounds are rationalized some interesting aspects of the diamagnetic and paramagnetic parts of the ¹⁹F nuclear magnetic shielding tensor as well as the transmission mechanisms for the PSO and FC contributions to ⁴<i>J</i>_F1F8 indirect nuclear spin–spin coupling constants