scholarly journals Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects

2018 ◽  
Vol 122 (1) ◽  
pp. 451-459 ◽  
Author(s):  
Katarzyna Świderek ◽  
Alexander R. Nödling ◽  
Yu-Hsuan Tsai ◽  
Louis Y. P. Luk ◽  
Vicent Moliner
Keyword(s):  
Reaction Mechanism ◽  
Solvent Effects ◽  
Michael Addition ◽  
Catalyst Regeneration

scholarly journals Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

2012 ◽  
Vol 8 ◽  
pp. 1485-1498 ◽  
Author(s):  
Tatyana E Shubina ◽  
Matthias Freund ◽  
Sebastian Schenker ◽  
Timothy Clark ◽  
Svetlana B Tsogoeva
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Solvent Effects ◽  
Michael Addition ◽  
Michael Reaction ◽  
Addition Reaction ◽  
Diethyl Malonate ◽  
Theoretical Studies ◽  
Michael Addition Reaction ◽  
The Michael Addition

A new guanidine-thiourea organocatalyst has been developed and applied as bifunctional organocatalyst in the Michael addition reaction of diethyl malonate to trans-β-nitrostyrene. Extensive DFT calculations, including solvent effects and dispersion corrections, as well as ab initio calculations provide a plausible description of the reaction mechanism.

Ligand-Enabled γ-C(sp3)–H Olefination of Free Carboxylic Acids

2020 ◽  
Author(s):  
Kiron Kumar Ghosh ◽  
Alexander Uttry ◽  
Francesca Ghiringhelli ◽  
Arup Mondal ◽  
Manuel van Gemmeren
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Michael Addition ◽  
Kinetic Studies ◽  
Wide Range ◽  
Palladium Catalyzed

We report the ligand enabled C(sp3)–H activation/olefination of free carboxylic acids in the γ-position. Through an intramolecular Michael-addition, δ-lactones are obtained as products. Two distinct ligand classes are identified that enable the challenging palladium-catalyzed activation of free carboxylic acids in the γ-position. The developed protocol features a wide range of acid substrates and olefin reaction partners and is shown to be applicable on a preparatively useful scale. Insights into the underlying reaction mechanism obtained through kinetic studies are reported.<br>

Optically Pure Aminopolyols and Polyoxamic Acid Derivatives from Aziridine-2-carboxylates

1999 ◽  
Vol 52 (4) ◽  
pp. 259 ◽  
Author(s):  
Heribert Dollt ◽  
Volker Zabel
Keyword(s):  
Solvent Effects ◽  
Michael Addition ◽  
Building Blocks ◽  
Bulky Substituent ◽  
Cis And Trans ◽  
Optically Pure ◽  
The Michael Addition

Various new chiral building blocks could easily be prepared from optically pure cis and trans ethyl 3-(1′,3′- dioxolan-4′-yl)aziridine-2-carboxylates. A stereochemically pure 1,3-dioxolan in the allyl position of an α-bromoacrylate induced a high (3R*,4′S*) selectivity in the Michael addition with an amine. After oxygen at the inducing centre was exchanged with nitrogen bearing a bulky substituent, the directing influence of this new group was examined. Solvent effects influencing the cis/trans ratio of aziridine formation are discussed.

Photochemical processes of benzyltrimethylsilane at 77 K remarkable solvent effects and reaction mechanism

1996 ◽  
Vol 92 (17) ◽  
pp. 3035 ◽  
Author(s):  
Hiroshi Hiratsuka ◽  
Yukihiro Kadokura ◽  
Hiroyuki Chida ◽  
Mi�ko Tanaka ◽  
Satoshi Kobayashi ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Solvent Effects ◽  
Photochemical Processes

scholarly journals Synthesis and Molecular Docking Studies of N,N-Dimethyl Arylpyranopyrimidinedione Derivatives

SynOpen ◽  
2022 ◽  
Vol 06 (01) ◽  
pp. 1-6
Author(s):  
Sivan Velmathi ◽  
Srinivasan Prabhakaran
Keyword(s):  
Molecular Docking ◽  
Reaction Mechanism ◽  
Binding Energy ◽  
Michael Addition ◽  
Barbituric Acid ◽  
Knoevenagel Condensation ◽  
Aromatic Aldehydes ◽  
Docking Studies ◽  
Reaction Sequence ◽  
Kinesin Eg5

AbstractThe synthesis of N,N-dimethyl arylpyranopyrimidinedione derivatives from aromatic aldehydes, N-methyl-1-(methylthio)-2-nitroethamine (NMSM) and 1,3-dimethyl barbituric acid, in the presence of piperidine as a catalyst, is reported. The reaction mechanism involves a Knoevenagel condensation, followed by Michael addition and intramolecular O-cyclization reaction sequence. The synthesized compounds were docked with human kinesin Eg5 protein to calculate binding energy, inhibition constant and H-bond interaction. All the compounds show good binding affinity towards the protein, with significant docking score.

A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms: a case study of the proline-catalysed aldol reaction

2019 ◽  
Vol 21 (30) ◽  
pp. 16694-16705 ◽  
Author(s):  
Ignacy Cukrowski ◽  
George Dhimba ◽  
Darren L. Riley
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Molecular System ◽  
Chemical Change ◽  
Aldol Reaction ◽  
Energy Profile ◽  
Molecular Fragments ◽  
Reaction Energy ◽  
System Energy

Molecular fragments and their atoms involved in the strongest inter-molecular diatomic and atom–fragment interactions drive a chemical change (explain the reaction mechanism).

scholarly journals Solvent Effects and Reaction Mechanism

Nature ◽  
1957 ◽  
Vol 180 (4585) ◽  
pp. 534-535
Author(s):  
C. A. BUNTON
Keyword(s):  
Reaction Mechanism ◽  
Solvent Effects
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