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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...

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 - 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...

Metal-Ligand Bonds

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...

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...

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Related Experiment Video

Updated: Apr 29, 2026

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

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

Published on: June 8, 2022

Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for

Daniel Escudero¹, Walter Thiel¹

¹Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

The Journal of Chemical Physics

|May 24, 2014

Summary

Density functional theory-based multireference configuration interaction (DFT/MRCI) accurately calculates transition metal complex properties. This DFT/MRCI method outperforms time-dependent DFT (TD-DFT) for electronic spectra and excited states.

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A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks

A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks

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Last Updated: Apr 29, 2026

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

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

Published on: June 8, 2022

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks

A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks

Published on: April 28, 2023

Area of Science:

Quantum Chemistry
Computational Chemistry
Spectroscopy

Background:

Transition metal (TM) complexes exhibit complex electronic structures crucial for catalysis and materials science.
Accurate theoretical prediction of their excited states and electronic spectra remains a challenge.

Purpose of the Study:

To assess the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) for TM complexes.
To compare DFT/MRCI with various time-dependent density functional theory (TD-DFT) methods.

Main Methods:

DFT/MRCI calculations were performed on 3d- and 4d-transition metal complexes.
Results were benchmarked against high-level ab initio data.
Evaluated relative energies, excited states, and electronic spectra (excitation energies, oscillator strengths).

Main Results:

DFT/MRCI accurately reproduced ground-state energies for CrF6.
Singlet and triplet excited states of various TM complexes were well-described.
Electronic spectra, including vertical excitation energies and oscillator strengths, showed good agreement with reference data.

Conclusions:

DFT/MRCI demonstrates superior performance compared to tested TD-DFT approaches for TM complexes.
DFT/MRCI is recommended for reliable exploration of excited-state properties in transition metal chemistry.