Assessment of DFT functionals for chiroptical properties of Fe(acac)₃ adduct: a study of M(acac)₃ (M = Fe and Co) stereoisomers

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The PBE functional incorporating D3BJ dispersion correction and DKH2 scalar relativistic corrections provides the most accurate prediction of electronic circular dichroism spectra for transition metal complexes like Fe(acac)3, with relativistic effects being essential for accurate modeling. Novelty: ClaimNovelty.METHODOLOGICAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

Nelson H. Morgon

doi:10.1007/s00894-026-06767-8

May 18, 2026Journal of Molecular ModelingOpen Access

Assessment of DFT functionals for chiroptical properties of Fe(acac)₃ adduct: a study of M(acac)₃ (M = Fe and Co) stereoisomers

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Key Points

This research aims to evaluate exchange-correlation functionals for predicting chiroptical properties of Fe(acac)3 and Co(acac)3 complexes.
Evaluated 20 DFT functionals using time-dependent density functional theory (TD-DFT) to compute ECD spectra.
Performed geometry optimizations for Fe(acac)3 enantiomers and their supramolecular adduct with CCl4.
Conducted vibrational frequency analyses and simulated ECD spectra using Gaussian convolution.
The PBE functional with dispersion correction and relativistic model provided the best ECD spectrum match to experimental data.
Distinct spectral signatures observed between high-spin Fe(III) and low-spin Co(III) due to different electronic configurations.
Structural validation yielded a minimal RMSD of 0.082 Å against X-ray data.

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Implication

Assesses chiroptical properties in metal complexes, suggesting optimal DFT functionals for accurate predictions.

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Nelson H. Morgon (2026) studied this question.

synapsesocial.com/papers/6a0bfda5166b51b53d378e3f https://doi.org/10.1007/s00894-026-06767-8

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Assessment of DFT functionals for chiroptical properties of Fe(acac)₃ adduct: a study of M(acac)₃ (M = Fe and Co) stereoisomers

Key Points

No abstract yet

Implication

Discussion

Cite This Study

Assessment of DFT functionals for chiroptical properties of Fe(acac)₃ adduct: a study of M(acac)₃ (M = Fe and Co) stereoisomers

Key Points

No abstract yet

Implication

Discussion

Cite This Study

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