Reatividade em reações de Diels-Alder: uma prática computacional Reactivity in Diels-Alder reactions: a computational experiment

<abstract language="eng">A computational quantum chemistry experiment is described of Diels-Alder reactions between 2-cycloenones and cyclopentadiene. The effects of FMO-Frontier Molecular Orbitals (HOMO-LUMO) and of the withdrawing nature of substituents at the C=C bond of cycloenon...

Full description

Bibliographic Details
Published in:	Química Nova
Main Authors:	Valdemar Lacerda Júnior, Kleber Thiago de Oliveira, Rodrigo Costa e Silva, Mauricio Gomes Constantino, Gil Valdo José da Silva
Format:	Article
Language:	English
Published:	Sociedade Brasileira de Química 2007-06-01
Subjects:	Diels-Alder reactivity FMO theory NBO analysis
Online Access:	http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000300038

Similar Items

Utilizing the Pentadehydro-Diels–Alder Reaction for Polycyclic Aromatic Compound Synthesis: Diels–Alder-Based Linker Transformation
by: Ying Xia, et al.
Published: (2025-04-01)

Diels-Alder Cycloaddition of Cyclopentadiene to a Bis-naphthoquinone
by: Letecia J. Duncalf, et al.
Published: (2000-02-01)

Progress in Lewis-Acid-Templated Diels–Alder Reactions
by: Jun Ishihara
Published: (2024-03-01)

Polyurethanes based on thermoreversible networks designed by Diels-Alder reaction
by: O. Ursache, et al.
Published: (2017-06-01)

Thermally Induced Intramolecular Diels–Alder Reaction of Furan-Tethered Methylenecyclopropanes
by: Qi-Yun Huang, et al.
Published: (2025-10-01)

One-pot synthesis of salicylaldehyde containing biaryl frameworks via an aminocatalytic Diels-Alder-retro-Diels-Alder cascade reaction of ynals with 2-pyrones
by: Xixi Song, et al.
Published: (2020-06-01)

Diels–Alder Cycloaddition Reactions in Sustainable Media
by: Maria I. L. Soares, et al.
Published: (2022-02-01)

Boron and Silicon-Substituted 1,3-Dienes and Dienophiles and Their Use in Diels-Alder Reactions
by: Mark E. Welker
Published: (2020-08-01)

Ionic liquids - deanol derivatives as the Diels-Alder reaction solvents
by: Janus Ewa, et al.
Published: (2010-10-01)

Synthesis of pyrenocycloalkenes by using [2 + 2] photocycloaddition to pyrene and Diels–Alder reaction
by: Hajime Maeda, et al.
Published: (2024-02-01)

Substrate Dependence in Aqueous Diels-Alder Reactions of Cyclohexadiene Derivatives with 1,4-Benzoquinone
by: Chiaki Kuroda, et al.
Published: (2005-01-01)

Recent Advances in Hydrogels via Diels–Alder Crosslinking: Design and Applications
by: Sofia M. Morozova
Published: (2023-01-01)

Polyimides Derived from Diglycidyl Ether of Bisphenol-A and Bisphenol-F via Diels–Alder Polymerization
by: Yogesh S. Patel, et al.
Published: (2025-05-01)

Ultrasonic-Assisted Diels–Alder Reaction Exfoliation of Graphite into Graphene with High Resveratrol Adsorption Capacity
by: Jinxing Zhang, et al.
Published: (2021-11-01)

Glucose‐based Ionic Liquid Organocatalysts for Asymmetric aza‐Diels‐Alder Reactions
by: Mirai Komabayashi, et al.
Published: (2024-11-01)

Reversible Diels–Alder Reactions with a Fluorescent Dye on the Surface of Magnetite Nanoparticles
by: Siyang He, et al.
Published: (2021-02-01)

WATER ROLE ON DIELS-ALDER REACTION OFPRENYLATED FLAVONOIDFORMATIONIN Boesenbergia pandurata: MECHANISM STUDY
by: Rahmanto Aryabraga Rusdipoetra, et al.
Published: (2023-12-01)

Self-healing of epoxy nanocomposites using Diels-Alder adduct grafted graphitic nanoplatelets
by: Nazrul Islam Khan, et al.
Published: (2024-02-01)

Synthesis and Characterization of Multiple Functionalized Cyclohexanone Using Diels–Alder Reaction of α-Nitrocinnamate
by: Takumi Hamada, et al.
Published: (2022-12-01)

Synthesis of the [11]Cyclacene Framework by Repetitive Diels–Alder Cycloadditions
by: John B. Bauer, et al.
Published: (2021-05-01)

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels–Alder and Polar Alder-ene Reactions
by: Luis R. Domingo, et al.
Published: (2018-07-01)

Diels–Alder Cycloaddition of <i>N</i>-Azobenzene Maleimides with Furan and Electrochemical Study of Redox Reactions
by: David Fernando Venegas-Villalvazo, et al.
Published: (2024-11-01)

Application of the Inverse-Electron-Demand Diels-Alder Reaction for Metabolic Glycoengineering
by: Lisa Maria Haiber, et al.
Published: (2021-04-01)

Aqueous Ti(IV)-Catalyzed Diels-Alder Reaction
by: Kyle E. Litz
Published: (2007-08-01)

Cerium(III) immobilized on the functionalized halloysite as a highly efficient catalyst for aza-Diels–Alder reaction
by: Atenasadat Hosseini, et al.
Published: (2024-11-01)

Synthesis, Biosynthesis, and Biological Activity of Diels–Alder Adducts from <i>Morus</i> Genus: An Update
by: Carola Tortora, et al.
Published: (2022-11-01)

Design and synthesis of polycyclic sulfones via Diels–Alder reaction and ring-rearrangement metathesis as key steps
by: Sambasivarao Kotha, et al.
Published: (2015-08-01)

Danishefsky’s Diene vs Rawal’s Diene in [4+2] Hetero-Diels-Alder Reactions with Aldehydes
by: Oleksii I. Shamrai, et al.
Published: (2025-04-01)

N-hexylpyridinium bis(trifluoromethylsulfonyl)imide and Lewis acids — catalytic systems for Diels-Alder reaction
by: Bittner Bożena, et al.
Published: (2011-02-01)

A Diels–Alder probe for discovery of natural products containing furan moieties
by: Alyssa S. Eggly, et al.
Published: (2024-05-01)

Facile approach to prepare pH and redox-responsive nanogels via Diels-Alder click reaction
by: C. M. Q. Le, et al.
Published: (2018-08-01)

Diels‐Alder Macromolecular Networks in Recyclable, Repairable and Reprocessable Polymer Composites for the Circular Economy – A Review
by: Gianmarco Griffini, et al.
Published: (2023-11-01)

Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights
by: Umatur Rehman, et al.
Published: (2024-10-01)

Hierarchically assembled helicates as reaction platform – from stoichiometric Diels–Alder reactions to enamine catalysis
by: David Van Craen, et al.
Published: (2020-09-01)

Diels–Alder Adducts of Morphinan-6,8-Dienes and Their Transformations
by: János Marton, et al.
Published: (2022-04-01)

Periselectivity in the Aza-Diels–Alder Reaction of 1-Azadienes with α-Oxoketenes: A Combined Experimental and Theoretical Study
by: Marc Presset, et al.
Published: (2020-10-01)

Unveiling the Lewis Acid Catalyzed Diels–Alder Reactions Through the Molecular Electron Density Theory
by: Luis R. Domingo, et al.
Published: (2020-05-01)

One-pot cross-enyne metathesis (CEYM)–Diels–Alder reaction of gem-difluoropropargylic alkynes
by: Santos Fustero, et al.
Published: (2013-11-01)

Diels–Alder Cycloaddition to the Bay Region of Perylene and Its Derivatives as an Attractive Strategy for PAH Core Expansion: Theoretical and Practical Aspects
by: Aneta Kurpanik, et al.
Published: (2020-11-01)

Expanding the scope of cyclopropene reporters for the detection of metabolically engineered glycoproteins by Diels–Alder reactions
by: Anne-Katrin Späte, et al.
Published: (2014-09-01)