Computational protocols for the 19F NMR parameters. Part 2: Fluorobenzenes

Ukhanev, Stepan A.; Федоров, С. В.; Rusakov, Yury Yu.; Rusakova, Irina L.; Krivdin, Leonid B.

doi:10.1016/j.jfluchem.2023.110093

Cited by 3 publications

References 84 publications

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On the Performance of Second-Order Polarization Propagator Methods in the Calculation of ¹J_FC and ⁿJ_FH NMR Spin–Spin Coupling Constants

de Giovanetti,

Cormanich,

Sauer

2024

J. Chem. Theory Comput.

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This study evaluates the performance of doublescorrected random phase approximation (RPA) and higher random phase approximation (HRPA) approaches in predicting nuclear magnetic resonance (NMR) coupling constants involving fluorine. Their performance is benchmarked against experimental data and compared with that of higher-level theoretical methods, specifically second-order polarization propagator (SOPPA) and SOPPA-(CCSD). Additionally, we discuss their performance relative to density functional theory (DFT). We find that RPA(D) is severely constrained by (near) triplet instabilities, while HRPA(D) demonstrates markedly improved stability. Statistical analysis reveals stronger patterns for carbon−fluorine couplings across the methods and systems investigated compared with fluorine− hydrogen couplings. While SOPPA-based methodologies prove to be superior in accuracy, HRPA(D) shows promising performance in reducing the computational burden of these calculations, albeit with a tendency to underestimate the coupling strength. These findings highlight the potential of HRPA(D) as a practical alternative to SOPPA methods, even for such difficult properties as NMR spin−spin coupling constants involving fluorine, emphasizing its role in improving predictive accuracy and efficiency across diverse chemical environments.

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On the Performance of Second-Order Polarization Propagator Methods in the Calculation of ¹J_FC and ⁿJ_FH NMR Spin–Spin Coupling Constants

de Giovanetti,

Cormanich,

Sauer

2024

J. Chem. Theory Comput.

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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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Theoretical and practical aspects of indirect spin–spin couplings

Jaźwiński

2023

Nuclear Magnetic Resonance

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Computational protocols for the 19F NMR parameters. Part 2: Fluorobenzenes

Cited by 3 publications

References 84 publications

On the Performance of Second-Order Polarization Propagator Methods in the Calculation of ¹J_FC and ⁿJ_FH NMR Spin–Spin Coupling Constants

On the Performance of Second-Order Polarization Propagator Methods in the Calculation of ¹J_FC and ⁿJ_FH NMR Spin–Spin Coupling Constants

Theory and computation of nuclear shielding

Theoretical and practical aspects of indirect spin–spin couplings

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Computational protocols for the 19F NMR parameters. Part 2: Fluorobenzenes

Cited by 3 publications

References 84 publications

On the Performance of Second-Order Polarization Propagator Methods in the Calculation of 1JFC and nJFH NMR Spin–Spin Coupling Constants

On the Performance of Second-Order Polarization Propagator Methods in the Calculation of 1JFC and nJFH NMR Spin–Spin Coupling Constants

Theory and computation of nuclear shielding

Theoretical and practical aspects of indirect spin–spin couplings

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On the Performance of Second-Order Polarization Propagator Methods in the Calculation of ¹J_FC and ⁿJ_FH NMR Spin–Spin Coupling Constants

On the Performance of Second-Order Polarization Propagator Methods in the Calculation of ¹J_FC and ⁿJ_FH NMR Spin–Spin Coupling Constants