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

Crystal Field Theory - Octahedral Complexes02:58

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 Theory02:42

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...
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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,...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Properties of Transition Metals02:58

Properties of Transition Metals

Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.

You might also read

Related Articles

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

Sort by
Same author

The BOS-Lig Data Set: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands.

Journal of chemical information and modeling·2026
Same author

Enerzyme: A Framework for Efficient Training of Reactive Neural Network Potentials for Enzyme Catalysis with Application to Methyltransferases.

ArXiv·2026
Same author

Side-Chain-Based Cross-Linking of Amorphous Iono-Electronic Conductive Polymers for Thermo-Chemical Stability in Electrochemical Devices.

ACS applied materials & interfaces·2026
Same author

High-Throughput Discovery of Conformation-Switching Mechanophores with Enhanced Reactivity and Stability.

Inorganic chemistry·2026
Same author

<i>optimade-maker</i>: automated generation of interoperable materials APIs from static datasets.

Digital discovery·2026
Same author

Mechanophore cross-linking enhances ballistic energy dissipation of polymers.

Nature·2026

Related Experiment Video

Updated: Jun 3, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

Transition-metal dioxides: a case for the intersite term in Hubbard-model functionals.

Heather J Kulik1, Nicola Marzari

  • 1Department of Chemistry, Stanford University, Stanford, California 94305, USA. hkulik@stanford.edu

The Journal of Chemical Physics
|March 10, 2011
PubMed
Summary

Accurately describing transition-metal dioxide molecules requires advanced computational methods. Modified density-functional theory (DFT+U) with intersite interactions (V) improves predictions of molecular geometry and energetics.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
07:14

Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Published on: May 12, 2023

Related Experiment Videos

Last Updated: Jun 3, 2026

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
06:53

Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks

Published on: June 9, 2023

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers
07:14

Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

Published on: May 12, 2023

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Triatomic transition-metal oxides with O-M-O structures exhibit complex geometrical and electronic properties.
  • Accurate theoretical and experimental assignment of properties for MO(2) (M=Mn, Fe, Co) molecules remains challenging.

Purpose of the Study:

  • To investigate and improve computational methods for accurately predicting the structural and electronic properties of transition-metal dioxide molecules.
  • To address limitations of standard density-functional theory (DFT) and DFT+U in describing these systems.

Main Methods:

  • Utilized density-functional theory augmented with a Hubbard U term (DFT+U).
  • Explored modifications including fixed bond length relaxations and inclusion of an intersite interaction term (V).
  • Calculated U and V parameters from first-principles without empirical fitting.

Main Results:

  • Standard DFT+U can overlocalize 3d electrons, leading to incorrect bond lengths and geometries.
  • Incorporating an intersite interaction term (V) or performing relaxations at fixed bond lengths improves geometric and energetic predictions.
  • Developed an approach to accurately determine the Hubbard U across varying covalent bonding characteristics.

Conclusions:

  • Modified DFT+U, particularly with the inclusion of intersite interactions, provides a more accurate description of transition-metal dioxide molecules.
  • First-principles calculation of U and V parameters offers a robust method for improving theoretical predictions.
  • The study offers a refined computational strategy for understanding these challenging molecular systems.