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, J.E., Barone, V., Ruiz de Azúa, M.C., Contreras, R.H.
Formato: JOUR
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:http://hdl.handle.net/20.500.12110/paper_00268976_v99_n8_p655_Peralta
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00268976_v99_n8_p655_Peralta2023-10-03T14:37:22Z Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants Peralta, J.E. Barone, V. Ruiz de Azúa, M.C. Contreras, R.H. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, J.E.
Barone, V.
Ruiz de Azúa, M.C.
Contreras, R.H.
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.
format JOUR
author Peralta, J.E.
Barone, V.
Ruiz de Azúa, M.C.
Contreras, R.H.
author_facet Peralta, J.E.
Barone, V.
Ruiz de Azúa, M.C.
Contreras, R.H.
author_sort Peralta, J.E.
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
url http://hdl.handle.net/20.500.12110/paper_00268976_v99_n8_p655_Peralta
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AT baronev finiteperturbationtheorydensityfunctionaltheorycalculationofthespindipolarcontributiontonmrspinspincouplingconstants
AT ruizdeazuamc finiteperturbationtheorydensityfunctionaltheorycalculationofthespindipolarcontributiontonmrspinspincouplingconstants
AT contrerasrh finiteperturbationtheorydensityfunctionaltheorycalculationofthespindipolarcontributiontonmrspinspincouplingconstants
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