On the relativistic effects on 19F nuclear magnetic resonance chemical shifts in the presence of iodine atoms

Rusakova, Irina L.; Ukhanev, Stepan A.; Rusakov, Yuriy Yu.

doi:10.1016/j.jfluchem.2023.110188

Cited by 2 publications

References 129 publications

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Advancing ¹⁹F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Gahlawat,

Hopmann,

Castro

2024

J. Phys. Chem. A

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19 F NMR parameters are versatile probes for studying metal-fluoride complexes. Quantum chemical calculations of 19 F NMR chemical shifts enhance the accuracy and validity of the resonance signal assignments in complex spectra. However, the treatment of solvation effects in these calculations remains challenging. In this study, we establish a successful computational protocol using ab initio molecular dynamics simulations for the accurate prediction of 19 F NMR chemical shifts in square-planar nickel-fluoride complexes. In particular, we have studied in detail the trans-[NiF(2,3,4,5-C 6 F 4 I)(PEt 3 ) 2 ] complex in a benzene solution. Our computations revealed that accounting for the dynamic conformational flexibility of the complex, including intramolecular interactions, is crucial for obtaining reliable 19 F NMR chemical shifts. Overall, this study advances the understanding of employing state-of-the-art quantum chemistry methods to accurately model 19 F NMR chemical shifts of nickel-fluoride complexes, emphasizing the importance of addressing solvation effects in such calculations.

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Advancing ¹⁹F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Gahlawat,

Hopmann,

Castro

2024

J. Phys. Chem. A

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Theory and computation of nuclear shielding

Kupka

2024

Nuclear Magnetic Resonance

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Coupled Cluster approach with singles and doubles and perturbatively included triples, CCSD(T) is still too expensive to model NMR parameters of middle and larger size molecules. Some calculations are additionally improved by inclusion of ro-vibrational (ZPVC), temperature (TC) or relativistic corrections to the results of non-relativistic computations. The progress in theoretical methodology and software will also be briefly mentioned.

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On the relativistic effects on 19F nuclear magnetic resonance chemical shifts in the presence of iodine atoms

Cited by 2 publications

References 129 publications

Advancing ¹⁹F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Advancing ¹⁹F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Theory and computation of nuclear shielding

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On the relativistic effects on 19F nuclear magnetic resonance chemical shifts in the presence of iodine atoms

Cited by 2 publications

References 129 publications

Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Theory and computation of nuclear shielding

Contact Info

Product

Resources

About

Advancing ¹⁹F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics

Advancing ¹⁹F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics