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Related Concept Videos

Colors and Magnetism03:02

Colors and Magnetism

Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.
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A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
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In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
Complexometric Titration: Ligands00:43

Complexometric Titration: Ligands

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Metal-Ligand Bonds02:51

Metal-Ligand Bonds

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Complexation Equilibria: The Chelate Effect01:19

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Related Experiment Video

Updated: May 12, 2026

Preparation of 6-aminocyclohepta-2,4-dien-1-one Derivatives via Tricarbonyl(tropone)iron
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1,3-Diketone fluids and their complexes with iron.

Michael Walter1, Tobias Amann, Ke Li

  • 1FMF, Freiburg Materials Research Center, University of Freiburg, Stefan-Meier-Straße 21, 79104 Freiburg, Germany. Michael.Walter@fmf.uni-freiburg.de

The Journal of Physical Chemistry. A
|March 29, 2013
PubMed
Summary

This study confirms iron complex formation in 1,3-diketone lubricants using advanced computational methods. This finding explains the observed ultralow friction on iron surfaces, enhancing lubricant performance.

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Area of Science:

  • Tribology and Materials Science
  • Computational Chemistry
  • Spectroscopy

Background:

  • 1,3-diketone fluids exhibit ultralow friction with iron surfaces.
  • This phenomenon is hypothesized to result from iron complex formation.
  • Experimental evidence for complex formation and its link to friction is needed.

Purpose of the Study:

  • To computationally investigate the formation of iron complexes with 1,3-diketones.
  • To support the hypothesis linking iron complexation to ultralow friction.
  • To determine the tautomeric forms of 1,3-diketones in these complexes.

Main Methods:

  • Density Functional Theory (DFT) calculations, including the DFT+U scheme, were employed.
  • Infrared and optical spectra of 1,3-diketones and their iron complexes were simulated.
  • Calculated spectra were compared with experimental data.

Main Results:

  • Excellent agreement was achieved between simulated and experimental infrared and optical spectra.
  • The DFT+U scheme accurately predicted the high spin state of the central iron atom.
  • The spectral match confirmed the formation of iron complexes and identified 1,3-diketone tautomers.

Conclusions:

  • The computational results strongly support the formation of iron complexes by 1,3-diketone lubricants.
  • This complex formation is a key factor in achieving ultralow friction on iron surfaces.
  • The study validates the use of DFT+U for analyzing such tribological systems.