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Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Ladder Diagrams: Complexation Equilibria01:07

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Ladder diagrams are useful for evaluating equilibria involving metal-ligand complexes. The vertical scale of the ladder diagram represents the concentration of unreacted or free ligand, pL. The horizontal lines on the scale depict the log of stepwise formation constants for metal-ligand complexes and indicate the dominant species in all the regions.
The formation constant, K1, for the formation of Cd(NH3)2+ complex from cadmium and ammonia is 3.55 × 102. Log K1 (i.e. pNH3) is 2.55, and...
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Complexation Equilibria: The Chelate Effect01:19

Complexation Equilibria: The Chelate Effect

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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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Metal-Ligand Bonds02:51

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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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Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
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Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Cu(Proline)2 Complex: A Model of Bio-Copper Structural Ambivalence.

Victor V Volkov1, Riccardo Chelli2, Carole C Perry1

  • 1Interdisciplinary Biomedical Research Centre, School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, UK.

Molecules (Basel, Switzerland)
|September 23, 2022
PubMed
Summary
This summary is machine-generated.

Copper(II) proline complexes reveal hydration

Keywords:
copperdensity functional theoryinfraredoptical activitystructure

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Area of Science:

  • Computational Chemistry
  • Biophysical Chemistry
  • Spectroscopy

Background:

  • Copper metalloproteins are vital in biological systems.
  • Copper(II) complexes with proline serve as model systems.
  • Understanding their electronic and structural properties is key.

Purpose of the Study:

  • To investigate the structural flexibility and electronic properties of copper(II)-proline complexes.
  • To analyze optical electronic and infrared spectral responses.
  • To elucidate the role of hydration and geometry.

Main Methods:

  • Quantum chemistry calculations were employed.
  • Model systems with varying geometries and hydration levels were prepared.
  • Experimental data was compared with theoretical calculations.

Main Results:

  • Water clustering around the copper(II) complex is crucial for accurate electronic property description.
  • The moderately hydrated trans conformer is the predominant form in water.
  • The antisymmetric carbonyl stretching mode at 1605 cm-1 is a key infrared spectral feature.

Conclusions:

  • Hydration significantly influences the electronic behavior and structural plasticity of copper(II) systems.
  • The study provides insights into bio-copper structural ambivalence and reactivity.
  • Axial ligand effects on copper coordination are highlighted.