Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants

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In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature,...

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Autores principales:	Peralta, Juan Ernesto, Barone, Verónica, Ruiz de Azúa, Martín César, Contreras, Rubén Horacio
Publicado:	2001
Materias:	Fluorine compounds Nuclear magnetic resonance spectroscopy Numerical analysis Perturbation techniques Probability density function Stereochemistry Unsaturated compounds Difluorobenzenes Spin dipolar contribution Spin spin coupling constants Molecular physics
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v99_n8_p655_Peralta http://hdl.handle.net/20.500.12110/paper_00268976_v99_n8_p655_Peralta
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00268976_v99_n8_p655_Peralta
record_format	dspace
spelling	paper:paper_00268976_v99_n8_p655_Peralta2023-06-08T14:54:03Z Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants Peralta, Juan Ernesto Barone, Verónica Ruiz de Azúa, Martín César Contreras, Rubén Horacio Fluorine compounds Nuclear magnetic resonance spectroscopy Numerical analysis Perturbation techniques Probability density function Stereochemistry Unsaturated compounds Difluorobenzenes Spin dipolar contribution Spin spin coupling constants Molecular physics In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature, which were obtained with state-of-the-art calculations. To obtain an insight into the relative importance of the spin-dipolar contribution in unsaturated compounds, calculations of J(F, C), J(F, F) and J(F, H) couplings in 1,2-, 1,3-, and 1,4-difluorobenzenes were performed. An important spin-dipolar contribution to 3J(F, F) and 5J(F, F) was found, suggesting that this term might be important in some cases. When performing DFT calculations the non-singlet instabilities usually found in unsaturated compounds are overcome. Fil:Peralta, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Barone, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz de Azúa, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2001 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v99_n8_p655_Peralta http://hdl.handle.net/20.500.12110/paper_00268976_v99_n8_p655_Peralta
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Fluorine compounds Nuclear magnetic resonance spectroscopy Numerical analysis Perturbation techniques Probability density function Stereochemistry Unsaturated compounds Difluorobenzenes Spin dipolar contribution Spin spin coupling constants Molecular physics
spellingShingle	Fluorine compounds Nuclear magnetic resonance spectroscopy Numerical analysis Perturbation techniques Probability density function Stereochemistry Unsaturated compounds Difluorobenzenes Spin dipolar contribution Spin spin coupling constants Molecular physics Peralta, Juan Ernesto Barone, Verónica Ruiz de Azúa, Martín César Contreras, Rubén Horacio Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
topic_facet	Fluorine compounds Nuclear magnetic resonance spectroscopy Numerical analysis Perturbation techniques Probability density function Stereochemistry Unsaturated compounds Difluorobenzenes Spin dipolar contribution Spin spin coupling constants Molecular physics
description	In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature, which were obtained with state-of-the-art calculations. To obtain an insight into the relative importance of the spin-dipolar contribution in unsaturated compounds, calculations of J(F, C), J(F, F) and J(F, H) couplings in 1,2-, 1,3-, and 1,4-difluorobenzenes were performed. An important spin-dipolar contribution to 3J(F, F) and 5J(F, F) was found, suggesting that this term might be important in some cases. When performing DFT calculations the non-singlet instabilities usually found in unsaturated compounds are overcome.
author	Peralta, Juan Ernesto Barone, Verónica Ruiz de Azúa, Martín César Contreras, Rubén Horacio
author_facet	Peralta, Juan Ernesto Barone, Verónica Ruiz de Azúa, Martín César Contreras, Rubén Horacio
author_sort	Peralta, Juan Ernesto
title	Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
title_short	Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
title_full	Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
title_fullStr	Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
title_full_unstemmed	Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
title_sort	finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to nmr spin-spin coupling constants
publishDate	2001
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v99_n8_p655_Peralta http://hdl.handle.net/20.500.12110/paper_00268976_v99_n8_p655_Peralta
work_keys_str_mv	AT peraltajuanernesto finiteperturbationtheorydensityfunctionaltheorycalculationofthespindipolarcontributiontonmrspinspincouplingconstants AT baroneveronica finiteperturbationtheorydensityfunctionaltheorycalculationofthespindipolarcontributiontonmrspinspincouplingconstants AT ruizdeazuamartincesar finiteperturbationtheorydensityfunctionaltheorycalculationofthespindipolarcontributiontonmrspinspincouplingconstants AT contrerasrubenhoracio finiteperturbationtheorydensityfunctionaltheorycalculationofthespindipolarcontributiontonmrspinspincouplingconstants
_version_	1768543170308603904

Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants

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