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Valence Bond Theory

Valence Bond Theory

Overview of Valence Bond Theory

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...

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity, Dipole Moment, and Percent Ionic Character

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

Bond Energies and Bond Lengths

Bond Energies and Bond Lengths

Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.

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Related Experiment Video

Updated: Feb 21, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Bond softness sensitive bond-valence parameters for crystal structure plausibility tests.

Haomin Chen¹, Stefan Adams¹

¹Department of Materials Science and Engineering, National University of Singapore, 9 Engineering Drive 1, Singapore 117575, Singapore.

|October 10, 2017

Summary

A new bond-valence parameter set, softNC1, improves crystal structure analysis by considering bond softness. This method offers a simpler, safer approach compared to previous parameters and free refinements.

Keywords:

bond softness bond-valence method bond-valence parameters coordination numbers crystal radii

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Determining the Mechanical Strength of Ultra-Fine-Grained Metals

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Last Updated: Feb 21, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Published on: October 12, 2019

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Determining the Mechanical Strength of Ultra-Fine-Grained Metals

Determining the Mechanical Strength of Ultra-Fine-Grained Metals

Published on: November 22, 2021

Area of Science:

Crystallography
Materials Science
Chemical Physics

Background:

Bond valence theory is crucial for understanding crystal structures.
Existing methods for determining bond-valence parameters have limitations, especially for soft anions.
Accurate bond-valence parameters are essential for validating crystal structures.

Purpose of the Study:

To develop a systematic, bond softness-sensitive approach for determining bond-valence parameters.
To introduce and evaluate a new parameter set, softNC1, based on the first coordination shell convention.
To compare the performance of softNC1 with existing softBV parameters and conventionally optimized sets.

Main Methods:

Elaboration of a bond softness-sensitive method based on valence electron density.
Application of the method to determine bond-valence parameters for 706 cation-anion pairs.
Comparison of the new softNC1 parameters against softBV and benchmark parameter sets.

Main Results:

The proposed softNC1 parameters offer a simpler application for plausibility checks in crystal structures.
Systematic adaptation to bond softness significantly improves bond-valence parameters, especially for soft anions.
The softNC1 approach is demonstrated to be safer than individual free refinements of R0 and b.

Conclusions:

The softNC1 bond-valence parameter set represents a significant advancement in crystal structure analysis.
This bond softness-sensitive approach enhances the accuracy and reliability of bond-valence parameters.
The findings suggest a more robust method for crystal structure validation, particularly in complex systems.