ArticleACS omega2017
Density Functional Calculations for Prediction of
Article in ACS omega, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 28 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
28 citing papers in PubMed.
- Prediction ofInternational journal of molecular sciences · 2025Article
- An Open-Shell FeJournal of the American Chemical Society · 2025Article
- A structural and functional model for alkene dioxygenases.Journal of inorganic biochemistry · 2025Article
- A Caged Neutral 17-Valence-Electron Iron(I) Radical [Fe(CO)Inorganic chemistry · 2024Article
- Axial Ligation Impedes Proton-Coupled Electron-Transfer Reactivity of a Synthetic Compound-I Analogue.Journal of the American Chemical Society · 2024Article
- Evaluating Diazene to NChemistry (Weinheim an der Bergstrasse, Germany) · 2024Article
- Iron(iv) alkyl complexes: electronic structure contributions to Fe-C bond homolysis and migration reactions that form N-C bonds from NChemical science · 2024Article
- Spin effect on redox acceleration and regioselectivity in Fe-catalyzed alkyne hydrosilylation.National science review · 2024Article
- Valence Delocalization and Metal-Metal Bonding in Carbon-Bridged Mixed-Valence Iron Complexes.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- Mössbauer and Nuclear Resonance Vibrational Spectroscopy Studies of Iron Species Involved in N-N Bond Cleavage.Inorganic chemistry · 2023Article
- Desulfurization and NOrganometallics · 2023Article
- Investigating Metal-Metal Bond Polarization in a Heteroleptic Tris-Ylide Diiron System.Inorganic chemistry · 2023Article
- Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-CACS omega · 2023Article
- Direct Reduction of NO to NInorganic chemistry · 2022Article
- Iron Complexes of a Proton-Responsive SCS Pincer Ligand with a Sensitive Electronic Structure.Inorganic chemistry · 2022Article
- AccurateJournal of chemical theory and computation · 2021Article
- Electrochemically switchable polymerization from surface-anchored molecular catalysts.Chemical science · 2021Article
- The influences of carbon donor ligands on biomimetic multi-iron complexes for NChemical science · 2020Article
- The Spectroscopy of Nitrogenases.Chemical reviews · 2020Review
- Epoxidation Catalyzed by the Nonheme Iron(II)- and 2-Oxoglutarate-Dependent Oxygenase, AsqJ: Mechanistic Elucidation of Oxygen Atom Transfer by a Ferryl Intermediate.Journal of the American Chemical Society · 2020Article
Corrections and comments
- Erratum issued
Authors and funding
4 authors.
Funding
Abstract
The relative ease of Mössbauer spectroscopy and of density functional theory (DFT) calculations encourages the use of Mössbauer parameters as a validation method for calculations, and the use of calculations as a double check on crystallographic structures. A number of studies have proposed correlations between the computationally determined electron density at the iron nucleus and the observed isomer shift, but deviations from these correlations in low-valent iron β-diketiminate complexes encouraged us to determine a new correlation for these compounds. The use of B3LYP/def2-TZVP in the ORCA platform provides an excellent balance of accuracy and speed. We provide here not only this new correlation and a clear guide to its use but also a systematic analysis of the limitations of this approach. We also highlight the impact of crystallographic inaccuracies, DFT model truncation, and spin states, with intent to assist experimentalists to use Mössbauer spectroscopy and calculations together.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.