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

At present times it is usual practice to mark biological compounds replacing an H for an F atom to study, by means of super(19)F NMR spectroscopy, aspects such as binding sites and molecular folding features. This interesting methodology could nicely be improved if it is known how proximity interact...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-07, Vol.118 (27), p.5068-5075-5068-5075
Main Authors: Contreras, Ruben H, Llorente, Tomas, Ducati, Lucas Colucci, Tormena, Claudio Francisco
Format: Article
Language:English
Subjects:
Atomic beam spectroscopy
Biological
Constants
Electronic structure
Magnetic shielding
NMR spectroscopy
Spin-spin coupling
Tensors
Online Access:Get full text
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Summary:At present times it is usual practice to mark biological compounds replacing an H for an F atom to study, by means of super(19)F 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 super(19)F 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 super(19)F nuclear magnetic shielding tensor as well as the transmission mechanisms for the PSO and FC contributions to super(4)J sub(F1F8) indirect nuclear spin-spin coupling constants.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp501929t