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Related Concept Videos

Coordination Number and Geometry02:57

Coordination Number and Geometry

For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
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.
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Valence Bond Theory02:42

Valence Bond Theory

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...
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

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.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

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Related Experiment Video

Updated: Jun 23, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study.

Tamar Ansbacher1, Hemant Kumar Srivastava, Jan M L Martin

  • 1Department of Medicinal Chemistry and Natural Products, School of Pharmacy, The Lise-Meitner Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, Jerusalem 91120, Israel.

Journal of Computational Chemistry
|May 5, 2009
PubMed
Summary

Density functional theory accurately predicts copper(I) coordination numbers. Bulky ligands favor two-ligand coordination, influenced by ligand interaction and copper coordination sphere deformation energies.

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Quantifying the Binding Interactions Between Cu(II) and Peptide Residues in the Presence and Absence of Chromophores

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Area of Science:

  • Computational chemistry
  • Inorganic chemistry

Background:

  • Copper(I) compounds exhibit diverse coordination numbers.
  • Predicting coordination numbers is crucial for understanding copper chemistry.

Purpose of the Study:

  • To investigate the coordination number of copper(I) compounds using density functional theory.
  • To identify reliable computational methods for predicting copper(I) coordination numbers.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Various basis sets and dispersion corrections were tested.
  • Energy decomposition analysis was performed.

Main Results:

  • DFT calculations with dispersion corrections accurately predict copper(I) coordination numbers.
  • Larger ligands show a preference for two-ligand coordination.
  • Modified 6-31+G* and aug-cc-pVDZ basis sets offer a good balance of accuracy and efficiency.

Conclusions:

  • Ligand-copper interaction energy and copper coordination sphere deformation energy are key factors determining coordination number.
  • Computational methods can reliably predict coordination preferences in copper(I) complexes.