Accurate ¹⁹ F NMR Chemical Shifts in Fe(II) Complexes with the LH20t Local Hybrid Functional

Justin Krampe; Timon L. Zankel; Roman Kornievskii; Kilian Heckenberger; Christina M. Thiele; Vera Krewald

doi:10.1039/d5cp04487a

January 1, 2026Physical Chemistry Chemical Physics

Accurate ¹⁹ F NMR Chemical Shifts in Fe(II) Complexes with the LH20t Local Hybrid Functional

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Key Points

The aim is to benchmark the accuracy of 19F NMR chemical shifts in a series of fluorinated Fe(II) complexes using specific computational methods.
Synthesis of both previously reported and new fluorinated Fe(II) complexes
Utilization of global and local hybrid density functionals for NMR shift calculations
Comparison of calculated shifts with experimental data for validation
Local hybrid functionals provided more accurate predictions of 19F NMR chemical shifts
The benchmark demonstrated significant discrepancies between experimental and theoretical values using global functionals
Insights gained can enhance future computational studies of metal complexes

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Implication

This benchmarking study measures NMR shifts in fluorinated Fe(II) complexes, suggesting methods to improve accuracy.

Abstract

For a series of fluorinated Fe(II) complexes, both previously reported and newly synthesised, we present a first benchmarking study for 19 F NMR shifts using global and local hybrid density functionals....

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Krampe et al. (2026) studied this question.

synapsesocial.com/papers/69be38da6e48c4981c67996d https://doi.org/10.1039/d5cp04487a

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Accurate ¹⁹ F NMR Chemical Shifts in Fe(II) Complexes with the LH20t Local Hybrid Functional

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Accurate ¹⁹ F NMR Chemical Shifts in Fe(II) Complexes with the LH20t Local Hybrid Functional

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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