In silico study to evaluate the governing criteria in the BF3 catalyzed Diels-Alder reaction

2016 ◽  
Vol 1091 ◽  
pp. 176-185 ◽  
Author(s):  
Rahim Ghadari
Keyword(s):  
In Silico ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction ◽  
In Silico Study

scholarly journals A synthetic and in silico study on the highly regioselective Diels–Alder reaction of the polyenic antifungal antibiotics natamycin and flavofungin

2010 ◽  
Vol 51 (38) ◽  
pp. 4968-4971
Author(s):  
Zsolt Fejes ◽  
Attila Mándi ◽  
István Komáromi ◽  
László Majoros ◽  
Gyula Batta ◽  
...  
Keyword(s):  
In Silico ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction ◽  
Antifungal Antibiotics ◽  
In Silico Study

scholarly journals Synthesis of dihydroisoindolo[2,1-a]quinolin-11-ones, their in silico ADMET properties and in vitro antitumor activities

RSC Advances ◽  
2020 ◽  
Vol 10 (69) ◽  
pp. 42287-42296
Author(s):  
Diego R. Merchán-Arenas ◽  
Felipe Sojo ◽  
Francisco Arvelo ◽  
Vladimir V. Kouznetsov
Keyword(s):  
In Silico ◽  
Biological Properties ◽  
Alder Reaction ◽  
Diels Alder ◽  
Antitumor Activities ◽  
Diels Alder Reaction ◽  
In Silico Admet

We synthesized a series of dihydroisoindolo[2,1-a]quinolin-11-ones using the imino Diels–Alder reaction and evaluated their biological properties, finding a new hit in anticancer research.

scholarly journals First catalytic hetero-Diels–Alder reaction of imidazole-2-thiones and in silico biological evaluation of the cycloadducts

Tetrahedron ◽  
2016 ◽  
Vol 72 (14) ◽  
pp. 1742-1748 ◽  
Author(s):  
Nikolaos Eleftheriadis ◽  
Evanthia Samatidou ◽  
Constantinos G. Neochoritis
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction

In silico correlation of enantioselectivity for the TADDOL catalyzed asymmetric hetero-Diels–Alder reaction

2007 ◽  
Vol 48 (4) ◽  
pp. 689-692 ◽  
Author(s):  
D. Joseph Harriman ◽  
Andreas Lambropoulos ◽  
Ghislain Deslongchamps
Keyword(s):  
In Silico ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction

The Diels-Alder Reaction of 2-Ethenyl-1,4-Benzodioxin: A New and Simple Synthesis of Bisaryl Ethers

Synlett ◽  
1989 ◽  
Vol 1989 (01) ◽  
pp. 30-32
Author(s):  
Thomas V. Lee ◽  
Alistair J. Leigh ◽  
Christopher B. Chapleo
Keyword(s):  
Alder Reaction ◽  
Diels Alder ◽  
Simple Synthesis ◽  
Diels Alder Reaction

The intermolecular anthracene-transfer in a regiospecific antipodal C60 difunctionalization

2020 ◽  
Author(s):  
Radu Talmazan ◽  
Klaus R. Liedl ◽  
Bernhard Kräutler ◽  
Maren Podewitz
Keyword(s):  
Noncovalent Interactions ◽  
Interaction Model ◽  
Alder Reaction ◽  
Diels Alder ◽  
Stacking Interactions ◽  
Pi Stacking ◽  
Diels Alder Reaction ◽  
Double Decker ◽  
Anthracene Molecule ◽  
New Strategies

We analyze the mechanism of the topochemically controlled difunctionalization of C60 and anthracene, where an anthracene molecule is transferred from one C60 monoadduct to another one under exclusive formation of equal amounts of C60 and the difficult to make antipodal C60 bisadduct. Our herein disclosed dispersion corrected DFT studies show the anthracene transfer to take place in a synchronous retro Diels-Alder/Diels-Alder reaction: an anthracene molecule dissociates from one fullerene under formation of an intermediate, while already undergoing stabilizing interactions with both neighboring fullerenes, facilitating the reaction kinetically. In the intermediate, a planar anthracene molecule is sandwiched between two neighboring fullerenes and forms equally strong "double-decker" type pi-pi stacking interactions with both of these fullerenes. Analysis with the distorsion interaction model shows that the anthracene unit of the intermediate is almost planar with minimal distorsions. This analysis sheds light on the existence of noncovalent interactions engaging both faces of a planar polyunsaturated ring and two convex fullerene surfaces in an unprecedented 'inverted sandwich' structure. Hence, it sheds light on new strategies to design functional fullerene based materials.<br>

Natural Products Biosynthesis Involving a Putative Diels-Alder Reaction

2016 ◽  
Vol 20 (22) ◽  
pp. 2421-2442 ◽  
Author(s):  
Kévin Cottet ◽  
Maria Kolympadi ◽  
Dean Markovic ◽  
Marie-Christine Lallemand
Keyword(s):  
Natural Products ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction
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