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...

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...

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...

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,...

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...

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.

You might also read

Related Articles

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

Sort by

Same author

Europium Coordination Structure in Peptide Complexes Resolved with Simulation and X-ray Absorption Spectroscopy.

The journal of physical chemistry. B·2026

Same author

Supramolecular Encapsulation of [Nd(NO<sub>3</sub>)<sub>6</sub>]<sup>3-</sup> by <i>dpat</i> Retained in Acetonitrile.

Inorganic chemistry·2026

Same author

Electron-withdrawing groups as property tuners in functionalized terpyridine-based ligands in Eu(III) and Tb(III) complexes.

Dalton transactions (Cambridge, England : 2003)·2025

Same author

Cyclic Peptides for Lanthanide Binding.

The journal of physical chemistry. B·2025

Same author

Author Correction: Identifying representative sequences of protein families using submodular optimization.

Scientific reports·2025

Same author

Identifying representative sequences of protein families using submodular optimization.

Scientific reports·2025

Search research articles

Related Experiment Video

Updated: Nov 8, 2025

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

Predicting lanthanide coordination structures in solution with molecular simulation.

David C Cantu¹

¹Department of Chemical and Materials Engineering, University of Nevada, Reno, Reno, NV, United States.

Methods in Enzymology

|April 23, 2021

Summary

This study presents a molecular simulation method to resolve dynamic lanthanide-ligand complex structures in solution. This approach accurately models lanthanide coordination, even for unknown ligands or complex biological systems.

Keywords:

Ab initio molecular dynamics Classical molecular dynamics Lanthanide coordination Solution structure

More Related Videos

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging

Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging

Published on: July 21, 2011

Related Experiment Videos

Last Updated: Nov 8, 2025

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

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging

Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging

Published on: July 21, 2011

Area of Science:

Coordination Chemistry
Computational Chemistry
Biophysical Chemistry

Background:

Lanthanide coordination complex properties are sensitive to molecular structure.
Solution coordination structures are dynamic and challenging to resolve experimentally or computationally.
Understanding these structures is crucial for applications in catalysis, imaging, and medicine.

Purpose of the Study:

To present a novel molecular simulation approach for determining lanthanide-ligand complex structures in solution.
To provide a computational protocol applicable to diverse lanthanide-ligand systems, including those with unknown binding modes.
To enable atomic-resolution elucidation of lanthanide coordination in complex environments.

Main Methods:

A molecular simulation approach integrating chemical reactions and molecular dynamics.
Explicit inclusion of lanthanide ions, ligands, solvent, and anions.
Computational protocol for resolving dynamic solution structures at atomic resolution.

Main Results:

The presented method successfully determines lanthanide coordination structures in solution.
The protocol is effective for ligands with known and unknown binding affinities to lanthanides.
The approach is adaptable for studying lanthanide coordination in complex biological active sites.

Conclusions:

The developed molecular simulation approach offers a robust method for resolving dynamic lanthanide-ligand complex structures in solution.
This computational protocol advances the study of lanthanide coordination chemistry, with implications for both synthetic complexes and biological systems.
The method provides a powerful tool for investigating lanthanide-ligand interactions where traditional methods fall short.