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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...

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...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...

Metallic Solids

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....

The Pauli Exclusion Principle

The Pauli Exclusion Principle

The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:

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...

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Related Experiment Video

Updated: Jul 2, 2025

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

Published on: November 28, 2016

Anisotropic Metal-Metal Pauli Repulsion in Polynuclear d¹⁰ Metal Clusters.

Shuo Xu¹, Qingyun Wan¹, Jun Yang¹

¹Department of Chemistry, State Kay Laboratory of Synthetic Chemistry, and CAS-HKU Joint Laboratory on New Materials, The University of Hong Kong, Pokfulam Road, Hong Kong, China.

The Journal of Physical Chemistry Letters

|February 19, 2024

Summary

Metallophilicity in d¹⁰ metal clusters is repulsive due to Pauli repulsion, but weaker than in linear complexes. This research guides the design of metal clusters with reduced repulsion.

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Last Updated: Jul 2, 2025

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

The Synthesis of [Sn10SiSiMe334]2- Using a Metastable SnI Halide Solution Synthesized via a Co-condensation Technique

Published on: November 28, 2016

High Resolution Physical Characterization of Single Metallic Nanoparticles

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Published on: June 28, 2019

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Inorganic Chemistry
Computational Chemistry
Materials Science

Background:

Metallophilicity is traditionally viewed as attractive, driving self-assembly in d¹⁰ metal complexes.
Recent studies challenge this, revealing repulsive metal-metal (M-M') Pauli repulsion in linear d¹⁰-d¹⁰ dimers.

Purpose of the Study:

Investigate M-M' Pauli repulsion in d¹⁰ metal clusters.
Quantify the reduction in Pauli repulsion in polynuclear clusters compared to linear dimers.
Explore factors influencing M-M' Pauli repulsion in these systems.

Main Methods:

Computational studies of d¹⁰ metal clusters.
Analysis of M-M' Pauli repulsion.
Examination of anisotropic (n+1)s-nd hybridization effects.
Systematic variation of coordination geometry, relativistic effects, and ligand electronegativity.

Main Results:

M-M' Pauli repulsion in d¹⁰ polynuclear clusters is 6-52% weaker than in linear d¹⁰ complexes.
Anisotropic shape of hybridized orbitals contributes to reduced repulsion.
Overall M-M' interactions remain repulsive in closed-shell d¹⁰ polynuclear clusters.

Conclusions:

Pauli repulsion significantly impacts M-M' interactions in d¹⁰ metal clusters.
Ligand design and coordination geometry can modulate this repulsion.
Findings offer guidance for designing d¹⁰ metal systems with tunable M-M' interactions.