First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: A case for novel density functionals beyond the zero-sum game

Ari Pyykkönen; Artur Wodyński; Martin Kaupp; Juha Vaara

doi:10.1039/d5cp02544c

January 1, 2025Physical Chemistry Chemical PhysicsOpen Access

First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: A case for novel density functionals beyond the zero-sum game

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Key Points

The study shows significant hyperfine couplings and associated chemical shifts in a Fe(V) bis(imido) complex.
Using conventional global hybrid density functionals, prominent paramagnetic NMR features were analyzed.
Computational analysis focused on hyperfine couplings and chemical shifts, revealing limitations of the current models.
Results imply a need for novel density functionals to better capture complex electronic properties.

Implication

Computational modeling reveals hyperfine couplings and paramagnetic NMR shifts in Fe(V) complex, suggesting improved density functionals.

Abstract

We investigate computationally the hyperfine couplings (HFCs) and the consequent paramagnetic nuclear magnetic resonance (pNMR) chemical shifts of a recently synthesised doublet Fe(V) bis(imido) complex. Using conventional global hybrid density-functional...

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Cite This Study

Pyykkönen et al. (2025) studied this question.

synapsesocial.com/papers/68af4eb9ad7bf08b1ead79e8 https://doi.org/10.1039/d5cp02544c

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First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: A case for novel density functionals beyond the zero-sum game

Key Points

Implication

Abstract

Discussion

Cite This Study

First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: A case for novel density functionals beyond the zero-sum game

Key Points

Implication

Abstract

Discussion

Cite This Study

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