Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

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,...

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...

Determination of Crystal Structures

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

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...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Adding <sup>161</sup>Dy-Mössbauer spectroscopy to a multitechnique investigation of magnetic transitions in a {Co<sup>III</sup><sub>3</sub>Dy<sup>III</sup><sub>3</sub>} Single-Molecule Toroic.

Nature communications·2026

Same author

Homochiral toroidal spin state in Dy(III)-based single-molecule toroics.

Nature chemistry·2026

Same author

Correction to "Ab initio Description of Vibronic Emission Bands in Noncentrosymmetric Lanthanide Complexes".

The journal of physical chemistry letters·2026

Same author

<i>Ab Initio</i> Methodology To Describe the Static Mechanism of Electrodipolar Luminescence in Lanthanides.

Journal of chemical theory and computation·2026

Same author

Using a Radical Straitjacket to Enforce an Ultrashort Dy-Dy Distance and Thus Enhance Dipolar Interactions in a Dy<sup>III</sup><sub>2</sub> Dimer.

Inorganic chemistry·2025

Same author

Silaiminyl-Silylene-Derived Unsymmetrical Diradicaloid Silacycles Isolated in Three Different Charge and Spin States.

Inorganic chemistry·2025

Search research articles

Related Experiment Video

Updated: Mar 10, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

Ab Initio Crystal Field for Lanthanides.

Liviu Ungur^1,2, Liviu F Chibotaru¹

¹Theory of Nanomaterials Group, Department of Chemistry, and, Institute of Nanoscale Physics and Chemistry -INPAC, Katholieke Universiteit Leuven, Celestijnenlaan 200F, 3001, Leuven, Belgium.

Chemistry (Weinheim an Der Bergstrasse, Germany)

|December 17, 2016

Summary

This summary is machine-generated.

This study introduces an ab initio method for calculating crystal-field (CF) parameters in lanthanides. The approach improves accuracy over approximate models, highlighting the importance of ab initio calculations for describing lanthanide complexes.

Keywords:

ab initio calculations covalent interactions electrostatic models lanthanides single-molecule magnets

More Related Videos

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes

Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes

Published on: July 28, 2018

Related Experiment Videos

Last Updated: Mar 10, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes

Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes

Published on: July 28, 2018

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Accurate crystal-field (CF) parameters are crucial for understanding lanthanide properties.
Existing approximate and phenomenological models often yield significant deviations.

Purpose of the Study:

To develop and validate an ab initio methodology for deriving CF parameters in lanthanide complexes.
To compare the accuracy of the ab initio approach with traditional methods.

Main Methods:

Ab initio calculations using Complete Active Space Self-Consistent Field (CASSCF) and CASPT2.
Inclusion of dynamical electronic correlation and 5d shell configuration mixing.
Application to lanthanide complexes like [Tb(Pc)2]-, Dy4K2, and Er-trensal.

Main Results:

Ab initio calculations with experimental geometry show significant improvements over approximate models.
Geometry symmetrization and point-charge models lead to large deviations.
Covalent effects play a dominant role in CF splitting, exceeding electrostatic contributions in Er-trensal.

Conclusions:

The developed ab initio methodology provides a reliable approach for deriving CF parameters.
Accurate description of lanthanides necessitates advanced computational methods beyond simple models.
Ab initio crystal field calculations are essential for precise lanthanide characterization.