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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Detalles Bibliográficos
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
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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.

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