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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...

Intermolecular Forces

Intermolecular Forces

Intermolecular Forces

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...

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...

Van der Waals Interactions

Van der Waals Interactions

Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.

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Related Experiment Video

Updated: May 6, 2026

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

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

Published on: January 25, 2020

Toward force fields for atomistic simulations of iridium-containing complexes.

Franziska D Hofmann¹, Michael Devereux, Andreas Pfaltz

¹Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056, Basel, Switzerland.

Journal of Computational Chemistry

|October 25, 2013

Summary

We developed a valence bond theory force field for iridium complexes, accurately ranking 85% of diastereomers. This computational method aids understanding of iridium catalysts in various applications.

Keywords:

I-NoLLS VALBOND-trans chemical reactions metal force fields molecular dynamics organometallic complexes iridium catalysts parametrization

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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

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Published on: June 8, 2022

Area of Science:

Computational chemistry
Inorganic chemistry
Catalysis

Background:

Structural and energetic characterization of metal complexes is crucial for catalysis and photochemical applications.
Computational methods like density functional theory (DFT) are vital but computationally intensive.

Purpose of the Study:

To present an empirical force field based on valence bond theory for octahedral Ir(III) complexes.
To enable efficient and accurate structural and energetic characterization of iridium complexes.

Main Methods:

Development of a valence bond theory-based empirical force field.
Parametrization for a range of octahedral Ir(III) complexes with diverse ligands, including chiral P,N ligands.
Validation against electronic structure calculations and experimental data.

Main Results:

The force field correctly ranks 85% of 116 diastereomers within 21 kcal/mol of the lowest energy conformation.
For neutral complexes, all diastereomers are ranked correctly.
Root mean square deviation of ≈1 kcal/mol compared to electronic structure calculations for specific complexes.

Conclusions:

The developed force field provides an efficient computational tool for analyzing iridium complexes.
It facilitates the identification of relevant diastereomers for further investigation.
Enables atomistic understanding of iridium-containing complexes in catalysis and solution simulations.