Moving towards Nitrogen-Based Lewis Acids: A Theoretical Study

2018 ◽  
Vol 3 (24) ◽  
pp. 6715-6718
Author(s):  
Sabnam S. Ullah ◽  
Chayanika Kashyap ◽  
Ankur K. Guha
Keyword(s):  
Lewis Acids ◽  
Theoretical Study

Theoretical Study of the Regioselectivity of the Interaction of 3-Methyl-4-pyrimidone and 1-Methyl-2-pyrimidone with Lewis Acids

2012 ◽  
Vol 116 (33) ◽  
pp. 8608-8614 ◽  
Author(s):  
Okuma Emile Kasende ◽  
Jules Tshishimbi Muya ◽  
Lies Broeckaert ◽  
Guido Maes ◽  
Paul Geerlings
Keyword(s):  
Lewis Acids ◽  
Theoretical Study

Theoretical Study of the Effect of Lewis Acids on Dihydrogen Elimination from Niobocene Trihydrides

1999 ◽  
Vol 5 (4) ◽  
pp. 1166-1171 ◽  
Author(s):  
Santiago Camanyes ◽  
Feliu Maseras ◽  
Miquel Moreno ◽  
Agustí Lledós ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Lewis Acids ◽  
Theoretical Study

Rearrangement Reactions of the Transient Lewis Acids (CF3)3B and (CF3)3BCF2:  An Experimental and Theoretical Study

2004 ◽  
Vol 43 (2) ◽  
pp. 490-505 ◽  
Author(s):  
Maik Finze ◽  
Eduard Bernhardt ◽  
Manfred Zähres ◽  
Helge Willner
Keyword(s):  
Lewis Acids ◽  
Theoretical Study ◽  
Rearrangement Reactions

Hetero-Diels–Alder reactions involving Fe(CO)3-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids — A theoretical study

2009 ◽  
Vol 87 (7) ◽  
pp. 1074-1080 ◽  
Author(s):  
Carles Acosta-Silva ◽  
Òscar González-Blanco ◽  
Vicenç Branchadell
Keyword(s):  
Lewis Acids ◽  
Density Functional ◽  
Theoretical Study ◽  
Decomposition Analysis ◽  
Diels Alder ◽  
The Other ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Trans Conformer ◽  
The One

The hetero-Diels–Alder reactions of butadiene with Fe(CO)3-coordinated formylbutadiene and formyltrimethylenemethane catalyzed by Lewis acids have been theoretically studied through density functional calculations. The results obtained show that, for the reaction with (formylbutadiene)Fe(CO)3, the kinetically most favourable product is the one corresponding to the attack of butadiene on the s-cis conformer of the formylbutadiene fragment when the reaction is catalyzed by BF3, and the one corresponding to the attack on the s-trans conformer when the catalyst is TiCl4. On the other hand, for the reaction with (formyltrimethylenemethane)Fe(CO)3 catalyzed by BF3, the product corresponding to the attack on the s-trans conformer is predicted to be favoured. These results have been interpreted through an energy decomposition analysis of the potential-energy barriers.

Sign in / Sign up

Export Citation Format

Share Document