Revisiting NMR through-space J 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 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...
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paper:paper_10895639_v118_n27_p5068_Contreras2023-06-08T16:06:33Z Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions Contreras, Rubén Horacio Electronic structure Nuclear magnetic resonance spectroscopy Biological compounds F-f interactions High resolution Model system Nuclear magnetic shieldings Spin-spin coupling constants Transmission mechanisms Magnetic shielding 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 peri-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 4JF1F8 indirect nuclear spin-spin coupling constants. © 2014 American Chemical Society. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2014 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v118_n27_p5068_Contreras http://hdl.handle.net/20.500.12110/paper_10895639_v118_n27_p5068_Contreras |
institution |
Universidad de Buenos Aires |
institution_str |
I-28 |
repository_str |
R-134 |
collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
topic |
Electronic structure Nuclear magnetic resonance spectroscopy Biological compounds F-f interactions High resolution Model system Nuclear magnetic shieldings Spin-spin coupling constants Transmission mechanisms Magnetic shielding |
spellingShingle |
Electronic structure Nuclear magnetic resonance spectroscopy Biological compounds F-f interactions High resolution Model system Nuclear magnetic shieldings Spin-spin coupling constants Transmission mechanisms Magnetic shielding Contreras, Rubén Horacio Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions |
topic_facet |
Electronic structure Nuclear magnetic resonance spectroscopy Biological compounds F-f interactions High resolution Model system Nuclear magnetic shieldings Spin-spin coupling constants Transmission mechanisms Magnetic shielding |
description |
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 peri-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 4JF1F8 indirect nuclear spin-spin coupling constants. © 2014 American Chemical Society. |
author |
Contreras, Rubén Horacio |
author_facet |
Contreras, Rubén Horacio |
author_sort |
Contreras, Rubén Horacio |
title |
Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions |
title_short |
Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions |
title_full |
Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions |
title_fullStr |
Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions |
title_full_unstemmed |
Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions |
title_sort |
revisiting nmr through-space j ff spin-spin coupling constants for getting insight into proximate f-f interactions |
publishDate |
2014 |
url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v118_n27_p5068_Contreras http://hdl.handle.net/20.500.12110/paper_10895639_v118_n27_p5068_Contreras |
work_keys_str_mv |
AT contrerasrubenhoracio revisitingnmrthroughspacejffspinspincouplingconstantsforgettinginsightintoproximateffinteractions |
_version_ |
1768543669447557120 |