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

Juan E. Peralta, Verónica Barone, Martín C. Ruiz de Azúa, Rubén H. Contreras

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Abstract

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.

Original languageEnglish
Pages (from-to)655-661
Number of pages7
JournalMolecular Physics
Volume99
Issue number8
DOIs
StatePublished - Apr 20 2001

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