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Color in Coordination Complexes
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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
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Density functional theory based embedding approaches for transition-metal complexes.

Moritz Bensberg1, Johannes Neugebauer

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster Corrensstraße 36, 48149 Münster, Germany. j.neugebauer@uni-muenster.de.

Physical Chemistry Chemical Physics : PCCP
|November 17, 2020
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Summary
This summary is machine-generated.

Modern embedding strategies, including subsystem density functional theory (DFT) and projection-based embedding, are explored for modeling transition metal species. These methods combine quantum chemistry techniques for accurate large system predictions.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Transition metal species are typically analyzed within their ligand environments.
  • Accurate modeling of large systems requires advanced computational techniques.
  • Kohn-Sham density functional theory (DFT) is a key method for electronic structure calculations.

Purpose of the Study:

  • To review embedding strategies for transition metal species.
  • To demonstrate the benefits and drawbacks of subsystem DFT and projection-based embedding.
  • To analyze error sources in these methods using chromium hexacarbonyl as a case study.

Main Methods:

  • Focus on subsystem density functional theory (DFT).
  • Review projection-based embedding techniques.
  • Utilize chromium hexacarbonyl as a model system for analysis.

Main Results:

  • Detailed review of embedding strategies for transition metals.
  • Demonstration of benefits and drawbacks of different approaches.
  • Analysis of error sources in modeling transition metal complexes.

Conclusions:

  • Embedding methods offer promising avenues for studying transition metal systems.
  • Understanding error sources is crucial for accurate predictions.
  • Future directions in embedding strategies for transition metals are outlined.