Computational Insights into Endo/Exo Selectivity of the Diels–Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level

2019 ◽  
Vol 123 (24) ◽  
pp. 5131-5138 ◽  
Author(s):  
Pengfei Li ◽  
Fengjiao Liu ◽  
Yihan Shao ◽  
Ye Mei
Keyword(s):  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Quantum Mechanical ◽  
Diels Alder Reaction ◽  
Explicit Solvent

Ab initio and semiempirical corroboration of the observed stereoselectivity in the transannular Diels-Alder reaction leading to steroids

Tetrahedron ◽  
1998 ◽  
Vol 54 (34) ◽  
pp. 10089-10110 ◽  
Author(s):  
Michel Couturier ◽  
Yves L Dory ◽  
Daniel Fortin ◽  
Alain Rouillard ◽  
Pierre Deslongchamps
Keyword(s):  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction

Ab initio Cs transition state for the Diels-Alder reaction of acetylene and butadiene

1990 ◽  
Vol 55 (12) ◽  
pp. 3804-3807 ◽  
Author(s):  
James M. Coxon ◽  
Stephen T. Grice ◽  
Robert G. A. R. Maclagan ◽  
D. Quentin McDonald
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction

Ab Initio and DFT Study of the Influence of the Allene Group on the Diels–Alder Reaction

2004 ◽  
Vol 15 (4) ◽  
pp. 323-326 ◽  
Author(s):  
M. Luisa Ferreiro ◽  
Jesús Rodríguez-Otero ◽  
Enrique M. Cabaleiro-Lago
Keyword(s):  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Dft Study ◽  
Diels Alder Reaction ◽  
Ab Initio And Dft

An ab Initio Study of Facial Selectivity in the Diels−Alder Reaction

1998 ◽  
Vol 63 (1) ◽  
pp. 105-112 ◽  
Author(s):  
James D. Xidos ◽  
Raymond A. Poirier ◽  
Cory C. Pye ◽  
D. Jean Burnell
Keyword(s):  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Ab Initio Study ◽  
Diels Alder Reaction ◽  
Facial Selectivity

Electronic factors influencing the activation barrier of the Diels-Alder reaction. An ab initio study

1989 ◽  
Vol 54 (12) ◽  
pp. 2931-2935 ◽  
Author(s):  
Robert D. Bach ◽  
Joseph J. W. McDouall ◽  
H. Bernhard Schlegel ◽  
Gregory J. Wolber
Keyword(s):  
Ab Initio ◽  
Activation Barrier ◽  
Alder Reaction ◽  
Diels Alder ◽  
Ab Initio Study ◽  
Diels Alder Reaction ◽  
Factors Influencing

Ab Initio Studies of the Radical Cation Diels−Alder Reaction

1999 ◽  
Vol 121 (28) ◽  
pp. 6730-6736 ◽  
Author(s):  
Udo Haberl ◽  
Olaf Wiest ◽  
Eberhard Steckhan
Keyword(s):  
Ab Initio ◽  
Radical Cation ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction

An ab initio analysis of the Diels–Alder reaction between two isoprenes

2013 ◽  
Vol 1017 ◽  
pp. 174-181 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Zhi-Hua Liu ◽  
Yong-Kuan Chen ◽  
Jing-Mei Han ◽  
Yi-Lei Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction
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