Cargando…

Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors

BACKGROUND: In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the f...

Descripción completa

Detalles Bibliográficos
Autores principales:	Nandi, Sisir, Monesi, Alessandro, Drgan, Viktor, Merzel, Franci, Novič, Marjana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BioMed Central 2013
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4176756/ https://www.ncbi.nlm.nih.gov/pubmed/24171724 http://dx.doi.org/10.1186/1752-153X-7-171

Ejemplares similares

Diels–Alder reactions in confined spaces: the influence of catalyst structure and the nature of active sites for the retro-Diels–Alder reaction
por: Cantín, Ángel, et al.
Publicado: (2016)

CPANNatNIC software for counter-propagation neural network to assist in read-across
por: Drgan, Viktor, et al.
Publicado: (2017)

Treatment of glioblastoma multiforme cells with temozolomide-BioShuttle ligated by the inverse Diels-Alder ligation chemistry
por: Braun, Klaus, et al.
Publicado: (2009)

The hexadehydro-Diels–Alder reaction
por: Hoye, Thomas R., et al.
Publicado: (2012)

The pentadehydro-Diels–Alder reaction
por: Wang, Teng, et al.
Publicado: (2016)

An on‐surface Diels–Alder reaction
por: Castro‐Esteban, Jesús, et al.
Publicado: (2021)

The Intramolecular Diels-Alder Reaction of Diarylheptanoids — Quantum Chemical Calculation of Structural Features Favoring the Formation of Phenylphenalenones
por: Monakhova, Yulia, et al.
Publicado: (2014)

Rates of Hexadehydro-Diels–Alder (HDDA) Cyclizations: Impact of the Linker Structure
por: Woods, Brian P., et al.
Publicado: (2014)

Mulberry Diels–Alder-type adducts: isolation, structure, bioactivity, and synthesis
por: Luo, Si-Yuan, et al.
Publicado: (2022)

Origin of asynchronicity in Diels–Alder reactions
por: Vermeeren, Pascal, et al.
Publicado: (2021)

Electronic Structure Analysis of the Diels–Alder Cycloaddition Catalyzed by Alkali-Exchanged Faujasites
por: Rohling, Roderigh Y., et al.
Publicado: (2018)

Unusual Structure-Energy Correlations in Intramolecular Diels–Alder Reaction Transition States
por: Żurek, Justyna M., et al.
Publicado: (2014)

Dual Activation of Aromatic Diels–Alder Reactions
por: Narsaria, Ayush K., et al.
Publicado: (2019)

Diels–Alder Reactions During the Biosynthesis of Sorbicillinoids
por: Kahlert, Lukas, et al.
Publicado: (2020)

Diels–Alder Cycloaddition Reactions in Sustainable Media
por: Soares, Maria I. L., et al.
Publicado: (2022)

The simplest Diels–Alder reactions are not endo-selective
por: Lording, William J., et al.
Publicado: (2020)

How Ionization Catalyzes Diels‐Alder Reactions
por: Vermeeren, Pascal, et al.
Publicado: (2022)

Enantioselective oxa‐Diels–Alder Sequences of Dendralenes
por: Fan, Yi‐Min, et al.
Publicado: (2022)

How Bases Catalyze Diels‐Alder Reactions
por: Yu, Song, et al.
Publicado: (2022)

Chromium photocatalysis: accessing structural complements to Diels–Alder adducts with electron-deficient dienophiles
por: Stevenson, Susan M., et al.
Publicado: (2017)

Structural and solvent control over activation parameters for a pair of retro Diels-Alder reactions
por: Widstrom, Andrea L., et al.
Publicado: (2019)

High stereoselectivity on low temperature Diels-Alder reactions
por: da Silva Filho, Luiz Carlos, et al.
Publicado: (2005)

Acylammonium Salts as Dienophiles in Diels–Alder/Lactonization Organocascades
por: Abbasov, Mikail E., et al.
Publicado: (2014)

How Lewis Acids Catalyze Diels–Alder Reactions
por: Vermeeren, Pascal, et al.
Publicado: (2020)

A versatile Diels–Alder approach to functionalized hydroanthraquinones
por: Beck, Janina, et al.
Publicado: (2020)

Dual-Wavelength Gated oxo-Diels–Alder Photoligation
por: Villabona, Marc, et al.
Publicado: (2021)

Alkylhalovinylboranes: a new class of Diels–Alder dienophiles
por: Pisano, Pablo L., et al.
Publicado: (2018)

Cross-Linking of Polypropylene via the Diels–Alder Reaction
por: Muljana, Henky, et al.
Publicado: (2022)

Radical cation Diels–Alder reactions of arylidene cycloalkanes
por: Nakayama, Kaii, et al.
Publicado: (2022)

Ultramicroporous Polyphenylenes via Diels–Alder Polycondensation Approach
por: Sorokina, Svetlana A., et al.
Publicado: (2023)

Base-promoted cascade β-F-elimination/electrocyclization/Diels–Alder/retro-Diels–Alder reaction: efficient access to δ-carboline derivatives
por: Sun, Xi-Shang, et al.
Publicado: (2022)

Computational study on the catalytic control of endo/exo Diels-Alder reactions by cavity quantum vacuum fluctuations
por: Pavošević, Fabijan, et al.
Publicado: (2023)

Radioactive Phosphorylation of Alcohols to Monitor Biocatalytic Diels-Alder Reactions
por: Nierth, Alexander, et al.
Publicado: (2011)

Synthesis and Diels–Alder cycloaddition reaction of norbornadiene and benzonorbornadiene dimers
por: Nişancı, Bilal, et al.
Publicado: (2009)

Diels–Alder Construction of Regiodifferentiated meta-Amino Phenols and Derivatives
por: Weaver, Marisa G., et al.
Publicado: (2014)

Total synthesis of (+)-gelsemine via an organocatalytic Diels–Alder approach
por: Chen, Xiaoming, et al.
Publicado: (2015)

A Five-Component Biginelli-Diels-Alder Cascade Reaction
por: Maskrey, Taber S., et al.
Publicado: (2018)

Diels–Alder-Crosslinked Polymers Derived from Jatropha Oil
por: Iqbal, Muhammad, et al.
Publicado: (2018)

Enantioselective Diels–Alder reaction of anthracene by chiral tritylium catalysis
por: Zhang, Qichao, et al.
Publicado: (2019)

Aromatic “Redox Tag”-assisted Diels–Alder reactions by electrocatalysis
por: Okada, Yohei, et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_8qb8c76qbctb2k9gaghhudrn3e