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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Autores principales: Contreras, R.H., Llorente, T., Ducati, L.C., Tormena, C.F.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v118_n27_p5068_Contreras
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v118_n27_p5068_Contreras
record_format dspace
spelling todo:paper_10895639_v118_n27_p5068_Contreras2023-10-03T16:04:48Z Revisiting NMR through-space J FF spin-spin coupling constants for getting insight into proximate F-F interactions Contreras, R.H. Llorente, T. Ducati, L.C. Tormena, C.F. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, R.H.
Llorente, T.
Ducati, L.C.
Tormena, C.F.
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.
format JOUR
author Contreras, R.H.
Llorente, T.
Ducati, L.C.
Tormena, C.F.
author_facet Contreras, R.H.
Llorente, T.
Ducati, L.C.
Tormena, C.F.
author_sort Contreras, R.H.
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
url http://hdl.handle.net/20.500.12110/paper_10895639_v118_n27_p5068_Contreras
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AT ducatilc revisitingnmrthroughspacejffspinspincouplingconstantsforgettinginsightintoproximateffinteractions
AT tormenacf revisitingnmrthroughspacejffspinspincouplingconstantsforgettinginsightintoproximateffinteractions
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