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

• 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.