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Related Concept Videos

Cycloaddition Reactions: MO Requirements for Thermal Activation01:16

Cycloaddition Reactions: MO Requirements for Thermal Activation

Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
Cycloaddition Reactions: Overview01:16

Cycloaddition Reactions: Overview

Cycloadditions are one of the most valuable and effective synthesis routes to form cyclic compounds. These are concerted pericyclic reactions between two unsaturated compounds resulting in a cyclic product with two new σ bonds formed at the expense of π bonds. The [4 + 2] cycloaddition, known as the Diels–Alder reaction, is the most common. The other example is a [2 + 2] cycloaddition.
Thermal Electrocyclic Reactions: Stereochemistry01:17

Thermal Electrocyclic Reactions: Stereochemistry

The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
Heterogeneous Catalysis01:22

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
Cycloaddition Reactions: MO Requirements for Photochemical Activation01:12

Cycloaddition Reactions: MO Requirements for Photochemical Activation

Some cycloaddition reactions are activated by heat, while others are initiated by light. For example, a [2 + 2] cycloaddition between two ethylene molecules occurs only in the presence of light. It is photochemically allowed but thermally forbidden.

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Related Experiment Video

Updated: Jul 15, 2026

Application of Elemental Lanthanides in the Selective C-F Activation of Trifluoromethylated Benzofulvenes Providing Access to Various Difluoroalkenes
10:10

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

Published on: July 28, 2018

Organolanthanide mediated catalytic cycles: a computational perspective.

Patricia A Hunt1

  • 1Imperial College London, Chemistry Department, London, UKSW7 2AZ. p.hunt@imperial.ac.uk

Dalton Transactions (Cambridge, England : 2003)
|May 2, 2007
PubMed
Summary

Recent theoretical studies enhance understanding of lanthanide (Ln) catalysis, particularly in C-H activation and hydroamination. Computational methods align with experiments, aiding in designing new Ln catalysts.

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Last Updated: Jul 15, 2026

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Published on: June 24, 2022

Area of Science:

  • Organometallic Chemistry
  • Computational Chemistry
  • Catalysis

Background:

  • Lanthanide (Ln) complexes are increasingly utilized as catalysts.
  • Understanding their catalytic mechanisms requires advanced computational approaches.
  • Theoretical studies provide crucial insights complementing experimental findings.

Purpose of the Study:

  • To explore the contribution of theoretical studies to lanthanide catalysis.
  • To discuss computational challenges and technical issues in studying organolanthanide complexes.
  • To review how theoretical studies deepen the understanding of catalytic cycles.

Main Methods:

  • Review of recent theoretical studies on lanthanide catalysis.
  • Analysis of computational results for C-H bond activation and C-X bond addition reactions.
  • Focus on computational investigations of lanthanide-mediated hydroamination cycles.

Main Results:

  • Computational studies generally agree with experimental evidence in lanthanide catalysis.
  • Theoretical methods have successfully elucidated mechanisms for C-H activation and C-X bond additions, including hydroamination.
  • Studies highlight the importance of relativistic effects and ligand design for computational accuracy.

Conclusions:

  • Theoretical studies are vital for understanding lanthanide catalysis mechanisms.
  • Computational insights into transition states and intermediates aid in rational catalyst design.
  • Further development of computational resources will enable more complex catalytic cycle investigations.