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Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

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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.
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Nucleophilic substitution in aromatic compounds is feasible in substrates bearing strong electron-withdrawing substituents positioned ortho or para to the leaving group. The reaction proceeds via two steps: the addition of the nucleophile and the elimination of the leaving group.
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2.1K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
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2.2K
Birch reduction uses solvated electrons as reducing agents. The reaction converts benzene to 1,4-cyclohexadiene. The reaction proceeds by the transfer of a single electron to the ring to form a benzene radical anion. This anion is highly basic—it abstracts a proton from the alcohol to form a cyclohexadienyl radical. Another single electron transfer gives the cyclohexadienyl anion. A proton transfer from the alcohol forms 1,4-cyclohexadiene. Since this reduction occurs via radical anion...
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Microwave-assisted Intramolecular Dehydrogenative Diels-Alder Reactions for the Synthesis of Functionalized Naphthalenes/Solvatochromic Dyes
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Low-Energy Transformation Pathways between Naphthalene Isomers.

Grégoire Salomon1,2,3,4, Nathalie Tarrat2, J Christian Schön3

  • 1ISAE-SUPAERO, 10 Avenue Édouard-Belin BP 54032, 31055 Toulouse CEDEX 4, France.

Molecules (Basel, Switzerland)
|August 12, 2023
PubMed
Summary
This summary is machine-generated.

Investigating naphthalene isomers

Keywords:
density functional based tight binding DFTBdisconnectivity treeisomerizationnaphthalenepolycyclic aromatic hydrocarbon PAHpotential energy surface explorationprobability flowsthreshold algorithm

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Area of Science:

  • Computational Chemistry
  • Astrochemistry

Background:

  • Naphthalene isomers are crucial in interstellar chemistry.
  • Understanding their transformation pathways is key to astrochemistry.

Purpose of the Study:

  • To map the energy landscape of naphthalene isomers.
  • To identify transformation pathways and probabilities.

Main Methods:

  • Utilized the threshold algorithm to identify isomer basins on the potential energy surface.
  • Computed transition and return probabilities for selected isomers up to 11 eV.

Main Results:

  • Identified over a hundred naphthalene isomers, selecting 23 key minima.
  • Found connections between all minima at 9.5 eV, with initial connections at 3.5 eV.

Conclusions:

  • Provides insights into energy and entropic barriers between naphthalene isomer basins.
  • Offers valuable data on transition regions within the naphthalene energy landscape.