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Valence Bond Theory

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...

Coordination Number and Geometry

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 Magnetism

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.

Structural Isomerism

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...

Crystal Field Theory - Octahedral Complexes

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...

Stability of Substituted Cyclohexanes

Stability of Substituted Cyclohexanes

This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...

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Related Experiment Video

Updated: May 10, 2026

Preparation of SNS Cobalt(II) Pincer Model Complexes of Liver Alcohol Dehydrogenase

Preparation of SNS Cobalt(II) Pincer Model Complexes of Liver Alcohol Dehydrogenase

Published on: March 19, 2020

NMR determined interactions in CaB₆-structured metal hexaborides: Correlation with structure and properties.

Timothy J Bastow¹, Anita J Hill¹, Aaron Seeber¹

¹CSIRO Manufacturing, Stewart Bastow Building, Clayton, Victoria, 3169, Australia.

Solid State Nuclear Magnetic Resonance

|May 8, 2026

Summary

Nuclear quadrupole coupling constants in metal hexaborides correlate with material properties. This NMR study aids in optimizing material characteristics like hardness and melting point.

Keywords:

Bonding CaB(6) structure DFT Hardness Materials properties optimisation Metal hexaborides NMR interactions

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

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

Published on: December 16, 2013

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Preparation of SNS Cobalt(II) Pincer Model Complexes of Liver Alcohol Dehydrogenase

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Published on: March 19, 2020

Preparation of a Corannulene-functionalized Hexahelicene by Copper(I)-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units

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

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

Published on: December 16, 2013

Area of Science:

Solid State Chemistry
Materials Science
Nuclear Magnetic Resonance Spectroscopy

Background:

Metal hexaborides (MB6) exhibit the CaB6 structure.
Nuclear quadrupole coupling (NQC) is sensitive to local electronic environments.

Purpose of the Study:

Investigate the variation of NQC at the boron site in metal hexaborides.
Correlate NQC with material properties for optimization.

Main Methods:

Comprehensive review and reanalysis of existing NMR data.
Calculation of electric field gradients (EFG) using first-principles density functional theory.
Comparison of experimental and theoretical EFG values.

Main Results:

NQC at the boron site varies with lattice parameter, metal ion size, and valence.
Boron EFG values serve as indicators of metal-boron bonding.
EFG values correlate with cohesive properties like bulk hardness and melting temperature.

Conclusions:

NMR-derived EFG is a valuable indicator of metal-boron interactions.
This approach can aid in the optimization of material properties for metal hexaborides.