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

Properties of Transition Metals02:58

Properties of Transition Metals

29.7K
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.
29.7K
Phase Transitions02:31

Phase Transitions

22.8K
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
22.8K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

24.1K
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...
24.1K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.8K
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...
30.8K
Cooperative Allosteric Transitions01:58

Cooperative Allosteric Transitions

8.7K
Cooperative allosteric transitions can occur in multimeric proteins, where each subunit of the protein has its own ligand-binding site. When a ligand binds to any of these subunits, it triggers a conformational change that affects the binding sites in the other subunits; this can change the affinity of the other sites for their respective ligands. The ability of the protein to change the shape of its binding site is attributed to the presence of a mix of flexible and stable segments in the...
8.7K
Tight Junctions01:29

Tight Junctions

7.1K
Tight junctions are molecular seals between cells that prevent the leaking of fluids, ions, and other small solutes across cavities and compartments in multicellular organisms. They are mainly composed of claudin and occludin transmembrane proteins, and other proteins such as tricellulin and JAM (junctional adhesion molecule). All these proteins are 4-pass transmembrane proteins, except JAM, which is a single-pass transmembrane protein belonging to the immunoglobulin superfamily. The...
7.1K

You might also read

Related Articles

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

Sort by
Same author

From Sequential Molecular Adsorption on Atomically Precise Ag<sub>29</sub> Nanoclusters to Aggregates of Soot-Like Particles.

ACS nano·2026
Same author

A Molecular "Thermometer" for Measuring Effective Non-Local Exchange.

Journal of computational chemistry·2026
Same author

Structural Localization of Mass-Degenerate Intact tRNA<sup>PHE</sup> Species by Ion-Pair UHPLC-HRMS and CID-MS<sup>3</sup>.

Analytical chemistry·2026
Same author

A Ruthenium-(Ph-BPE) Catalyst for Asymmetric Alkynylation of Fluoral: Enantioselection From 1 of 12 Fluxional Stereogenic-at-Ruthenium Complexes.

Angewandte Chemie (International ed. in English)·2026
Same author

How Spin Conductive are Oligo(p-phenylenes) in Trityl-Based Biradicals.

Journal of the American Chemical Society·2026
Same author

White-light powered autonomous molecular ratchet drives Pd<sup>II</sup> capsules out of equilibrium.

Chemical science·2026

Related Experiment Video

Updated: Jan 24, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

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

Published on: December 16, 2013

10.1K

Structure Optimisation of Large Transition-Metal Complexes with Extended Tight-Binding Methods.

Markus Bursch1, Hagen Neugebauer1, Stefan Grimme1

  • 1Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115, Bonn, Germany.

Angewandte Chemie (International Ed. in English)
|May 30, 2019
PubMed
Summary

The GFNn-xTB method enables efficient quantum mechanical geometry optimization for large transition-metal complexes. This computational chemistry tool accurately models complex organometallic structures and reactions.

Keywords:
GFN-xTBgeometry optimizationsemi-empirical methodstight-binding methodstransition metals

More Related Videos

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

9.8K
Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
08:50

Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication

Published on: November 28, 2017

9.6K

Related Experiment Videos

Last Updated: Jan 24, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
14:44

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

Published on: December 16, 2013

10.1K
Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

9.8K
Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
08:50

Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication

Published on: November 28, 2017

9.6K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Large transition-metal complexes are crucial in chemistry but computationally expensive to model.
  • Current theoretical methods struggle with the size of these systems, hindering research.
  • Fast, broadly applicable quantum chemistry methods are needed for large systems.

Purpose of the Study:

  • To evaluate the GFNn-xTB method for geometry optimization of large transition-metal complexes.
  • To assess its performance on organometallic supramolecular structures and reactions.
  • To provide a reliable computational tool for complex chemical systems.

Main Methods:

  • Utilized the GFNn-xTB method for full quantum-mechanical geometry optimization.
  • Compiled and tested a benchmark set of 145 transition-metal complex structures.
  • Validated performance on established benchmark sets for reaction energies and barrier heights.

Main Results:

  • GFNn-xTB demonstrated capability for optimizing medium to very large transition-metal complexes.
  • Accurate modeling of organometallic supramolecular structures was achieved.
  • The method showed reliable performance for reaction energies and barrier heights in organometallic reactions.

Conclusions:

  • GFNn-xTB is a capable and efficient method for theoretical investigations of large transition-metal complexes.
  • This method advances computational modeling in organometallic chemistry and supramolecular chemistry.
  • It offers a promising tool for exploring complex chemical systems previously limited by computational cost.