Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Valence Bond Theory02:42

Valence Bond Theory

8.8K
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...
8.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

43.0K
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,...
43.0K
Colors and Magnetism03:02

Colors and Magnetism

11.9K
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...
11.9K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.8K
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...
26.8K
Coordination Number and Geometry02:57

Coordination Number and Geometry

16.1K
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.
16.1K

You might also read

Related Articles

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

Sort by
Same author

Thermal monomerization unlocks 3/2 ↔ 5/2 spin crossover in a kinetically trapped high-spin Fe(III) dimer.

Dalton transactions (Cambridge, England : 2003)·2025
Same author

Effect of the counter anion to slow magnetic relaxation of hexacoordinate Co(II) complexes.

Dalton transactions (Cambridge, England : 2003)·2025
Same author

Further insights into controlling the anisotropy of pentacoordinate Co(II) field-supported single-molecule magnets.

Dalton transactions (Cambridge, England : 2003)·2025
Same author

Large magnetic anisotropy of Ni(II) polynuclear complexes confirmed by very unusual HFEPR spectra: relaxation behaviour of six-coordinate Ni(II) dimers.

Dalton transactions (Cambridge, England : 2003)·2025
Same author

Electronic Properties of Small Psychotropic Substances in WaterPhenylamines.

ACS omega·2025
Same author

Quantum Chemical Studies of Anti-Blood Cancer Agents, II.

ACS omega·2025

Related Experiment Video

Updated: Jul 21, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

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

Published on: June 8, 2022

2.3K

Limitations on the D-Parameter in Ni(II) Complexes.

Ján Titiš1, Cyril Rajnák1, Roman Boča1

  • 1Department of Chemistry, Faculty of Natural Sciences, University of SS Cyril and Methodius, 91701 Trnava, Slovakia.

The Journal of Physical Chemistry. A
|July 26, 2023
PubMed
Summary

This study investigates nickel(II) complexes using advanced computational methods to understand magnetic anisotropy. The axial zero-field splitting parameter (D) is shown to depend heavily on electronic states and coordination geometry.

More Related Videos

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

10.7K
Preparation of SNS CobaltII Pincer Model Complexes of Liver Alcohol Dehydrogenase
06:31

Preparation of SNS CobaltII Pincer Model Complexes of Liver Alcohol Dehydrogenase

Published on: March 19, 2020

7.1K

Related Experiment Videos

Last Updated: Jul 21, 2025

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

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

Published on: June 8, 2022

2.3K
Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

10.7K
Preparation of SNS CobaltII Pincer Model Complexes of Liver Alcohol Dehydrogenase
06:31

Preparation of SNS CobaltII Pincer Model Complexes of Liver Alcohol Dehydrogenase

Published on: March 19, 2020

7.1K

Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Quantum Chemistry
  • Magnetochemistry

Background:

  • Magnetic anisotropy in transition metal complexes is crucial for applications in molecular magnetism and spintronics.
  • Nickel(II) complexes exhibit diverse coordination geometries and electronic structures, leading to complex magnetic properties.
  • Understanding the factors governing magnetic anisotropy, particularly the zero-field splitting (ZFS) parameters, is essential for designing new magnetic materials.

Purpose of the Study:

  • To investigate the magnetic anisotropy of hexacoordinate, pentacoordinate, and tetracoordinate Ni(II) complexes.
  • To determine the influence of coordination geometry and electronic states on the axial zero-field splitting parameter (D).
  • To compare theoretical calculations with experimental data and identify limiting values of D.

Main Methods:

  • Ab initio CASSCF + NEVPT2 + SOC calculations were employed to model the electronic structure.
  • Generalized Crystal Field Theory was utilized to analyze the coordination polyhedron geometries and symmetries.
  • Spin-Hamiltonian parameters (D and E) were calculated and compared against experimental results.

Main Results:

  • The axial zero-field splitting parameter (D) is strongly dependent on the ground and first excited electronic states.
  • Limiting values of D were identified for different coordination numbers and symmetries.
  • Specific electronic configurations and geometric distortions (e.g., oblate/prolate bisphenoid, trigonal bipyramid) were correlated with D values and spin-orbit coupling effects.

Conclusions:

  • The magnetic anisotropy of Ni(II) complexes is intricately linked to their electronic structure and coordination environment.
  • The study provides a theoretical framework for predicting and understanding magnetic properties based on computational analysis.
  • Careful examination of spin-orbit multiplet compositions is necessary for accurate interpretation of magnetic behavior, especially when rhombic ZFS (E) is significant.