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Related Concept Videos

Catalysis02:50

Catalysis

30.1K
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
30.1K
Cycloaddition Reactions: Overview01:16

Cycloaddition Reactions: Overview

3.4K
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.
3.4K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.6K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.6K
[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction01:16

[4+2] Cycloaddition of Conjugated Dienes: Diels–Alder Reaction

12.1K
The Diels–Alder reaction is an example of a thermal pericyclic reaction between a conjugated diene and an alkene or alkyne, commonly referred to as a dienophile. The reaction involves a concerted movement of six π electrons, four from the diene and two from the dienophile, forming an unsaturated six-membered ring. As a result, these reactions are classified as [4+2] cycloadditions.
12.1K
Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

3.6K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
3.6K
Thermal Electrocyclic Reactions: Stereochemistry01:17

Thermal Electrocyclic Reactions: Stereochemistry

2.5K
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.
2.5K

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Updated: Jan 17, 2026

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
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Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy

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Universal and Interpretable Descriptor to Design Dual-atom Catalysts for Multi-Type C-C Coupling with Ultrahigh C2+

Yuming Gao1, Chenyi Guo1, Juncheng Hong1

  • 1School of Energy and Power Engineering, Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, Dalian University of Technology, Dalian, 116024, China.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|September 16, 2025
PubMed
Summary
This summary is machine-generated.

Researchers developed a new descriptor for dual-atom catalysts (DACs) to improve C-C coupling reactions. This descriptor aids in designing highly active and selective catalysts for multi-carbon product generation from CO2.

Keywords:
C─C couplingDescriptorDual‐atom catalysts (DACs)High‐throughput screeningMachine learning (ML)

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Area of Science:

  • Materials Science
  • Catalysis
  • Computational Chemistry

Background:

  • Dual-atom catalysts (DACs) show promise for C-C coupling reactions, producing multi-carbon (C2+) products.
  • Designing DACs with high activity and selectivity for CO2-driven C-C coupling is challenging due to complex inter-metal interactions.

Purpose of the Study:

  • To propose a universal and interpretable descriptor for metal-nitrogen-carbon (M1-M2-N4-C) dual-atom catalysts in C-C coupling.
  • To evaluate the descriptor's effectiveness in predicting catalyst activity and selectivity for various C-C coupling pathways.

Main Methods:

  • Developed a descriptor based on inherent atomic properties (electronegativity, d electron number).
  • Applied the descriptor for high-throughput screening of over 400 graphene-based DACs.
  • Integrated machine learning (ML) with physical insights.

Main Results:

  • The descriptor accurately evaluates activity and selectivity for various C-C coupling processes (CH*–CH*, CO*–CO*, CHO*–CO*, CH*–CH2*).
  • FeZr@NC predicted as a superior catalyst for C-C coupling, achieving a C2+ yield of 22.6%, significantly outperforming existing catalysts.
  • Descriptor predictions showed minimal discrepancies with computational results across different coupling reactions.

Conclusions:

  • The proposed descriptor offers practical guidelines for designing advanced DACs based on atomic properties.
  • This work facilitates the rational design of highly efficient catalysts for C-C coupling reactions.
  • The descriptor's universality allows extension to various C-C coupling processes.