scholarly journals Why Nature Eschews the Concerted [2 + 2 + 2] Cycloaddition of a Nonconjugated Cyanodiyne. Computational Study of a Pyridine Synthesis Involving an Ene–Diels–Alder–Bimolecular Hydrogen-Transfer Mechanism

2012 ◽  
Vol 77 (3) ◽  
pp. 1533-1538 ◽  
Author(s):  
Yu Lan ◽  
Rick L. Danheiser ◽  
K. N. Houk
Keyword(s):  
Hydrogen Transfer ◽  
Computational Study ◽  
Diels Alder ◽  
Transfer Mechanism ◽  
Pyridine Synthesis

On the Mechanism of Au‐catalyzed Enynamide‐Yne Dehydro‐Diels‐Alder Reactions: An Experimental and Computational Study

2021 ◽  
Author(s):  
David Fabian León Rayo ◽  
Young J. Hong ◽  
Dominic Campeau ◽  
Dean J. Tantillo ◽  
Fabien Gagosz
Keyword(s):  
Computational Study ◽  
Diels Alder

Binuclear O2 activation and hydrogen transfer mechanism for aerobic oxidation of alcohols

2020 ◽  
Vol 10 (7) ◽  
pp. 2183-2192
Author(s):  
Zhiyun Hu ◽  
Hongyu Ge ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Aerobic Oxidation ◽  
Density Functional Theory Calculations ◽  
Transfer Mechanism ◽  
Functional Theory ◽  
O2 Activation ◽  
Oxidation Of Alcohols

Density functional theory calculations reveal a binuclear O2 activation and hydrogen transfer mechanism with spin-crossovers for aerobic oxidation of alcohols.

A computational study towards the reactivity of 2-(2-ethynylphenyl-X-)pyrimidines in intramolecular Diels-Alder reactions.

Tetrahedron ◽  
1991 ◽  
Vol 47 (9) ◽  
pp. 1753-1764 ◽  
Author(s):  
W.A.W. Stolle ◽  
A.T.M. Marcelis ◽  
H.C. van der Plas
Keyword(s):  
Computational Study ◽  
Diels Alder

Intramolecular Diels-Alder reactions of pyrimidines and a computational study toward their structure and reactivity

1992 ◽  
Vol 57 (11) ◽  
pp. 3000-3007 ◽  
Author(s):  
Werner A. W. Stolle ◽  
August E. Frissen ◽  
Antonius T. M. Marcelis ◽  
Henk C. Van der Plas
Keyword(s):  
Computational Study ◽  
Diels Alder
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