A theoretical study on the hetero-Diels–Alder reaction of phosphorous substituted diaza- and oxaza-alkenes with olefins derivatives

RSC Advances ◽  
2016 ◽  
Vol 6 (92) ◽  
pp. 89440-89449 ◽  
Author(s):  
M. Haghdadi ◽  
A. Abaszade ◽  
L. Abadian ◽  
N. Nab ◽  
H. Ghasemnejad Bosra
Keyword(s):  
Theoretical Study ◽  
Transition States ◽  
Alder Reaction ◽  
Diels Alder ◽  
Dft Studies ◽  
Concerted Mechanism ◽  
Diels Alder Reaction

DFT studies indicated that a hetero-Diels–Alder reaction of 4-phosphinyl and 4-phosphonyl-1,2-diaza- and 1,2-oxaza-1,3-butadienes with some olefins take place via an asynchronous concerted mechanism through endo or exo transition states.

scholarly journals Theoretical Study on Synthesis of Sylvestrene by Cyclodimerization of Isoprene: Asynchronous Concerted Mechanism of Diels-Alder Reaction

2014 ◽  
Vol 26 (4) ◽  
pp. 1019-1026
Author(s):  
Chuan-Ming Wang ◽  
Yi-Lei Chen ◽  
Zhi-Hua Liu ◽  
Yong-Kuan Chen ◽  
Jing-Mei Han ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Alder Reaction ◽  
Diels Alder ◽  
Concerted Mechanism ◽  
Diels Alder Reaction

scholarly journals Theoretical study on the Diels-Alder reaction of bromo-substituted 2H-pyrane-2-ones and some substituent vinyls

2015 ◽  
Vol 80 (9) ◽  
pp. 1139-1148
Author(s):  
Mina Haghdadi ◽  
Hamed Amani ◽  
Nasim Nab
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Alder Reaction ◽  
Diels Alder ◽  
Free Energies ◽  
Functional Theory ◽  
Concerted Mechanism ◽  
Diels Alder Reaction ◽  
Reaction Channels ◽  
Orbital Analysis

A DFT study of the reactivity, regio- and stereoselectivity of Diels-Alder reaction between 3-bromo, 5-bromo, and 3,5-dibromo-2(H)-pyran-2-ones and some weakly activated and unactivated alkenes has been carried out using density functional theory (DFT). Four possible reaction channels, which are related to the formation of meta- and para- and endo- and exo-cycloadducts have been explored and characterized. The energy and natural bond orbital analysis shows that the meta-regioselectivity on the exo pathway is preferred and follows an asynchronous concerted mechanism with a polar nature in all Diels-Alder cycloadditions. Moreover, the activation free energies of Diels-Alder cycloadditions of 3,5-dibromo-2(H)-pyran-2one are lower than 3- bromo-2(H)-pyran-2one and 5-bromo-2(H)-pyran-2one, which are in line with experimental observation. DFT-based reactivity indices clearly predict the regiochemistry of the isolated cycloadducts.

scholarly journals On the Catalytic Effect of Water in the Intramolecular Diels–Alder Reaction of Quinone Systems: A Theoretical Study

Molecules ◽  
2012 ◽  
Vol 17 (11) ◽  
pp. 13687-13703 ◽  
Author(s):  
Jorge Soto-Delgado ◽  
Arie Aizman ◽  
Renato Contreras ◽  
Luis Domingo
Keyword(s):  
Catalytic Effect ◽  
Theoretical Study ◽  
Alder Reaction ◽  
Diels Alder ◽  
Effect Of Water ◽  
Diels Alder Reaction

scholarly journals A Combined Experimental–Theoretical Study on Diels‐Alder Reaction with Bio‐Based Furfural: Towards Renewable Aromatics

ChemSusChem ◽  
2020 ◽  
Author(s):  
I Scodeller ◽  
Karine De Oliveira Vigier ◽  
Eric Muller ◽  
Changru Ma ◽  
Frédéric Guégan ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction

scholarly journals Theoretical Study on Regioselectivity of the Diels-Alder Reaction between 1,8-Dichloroanthracene and Acrolein

Molecules ◽  
2016 ◽  
Vol 21 (10) ◽  
pp. 1277 ◽  
Author(s):  
Mujeeb Sultan ◽  
Usama Karama ◽  
Abdulrahman Almansour ◽  
Saied Soliman
Keyword(s):  
Theoretical Study ◽  
Alder Reaction ◽  
Diels Alder ◽  
Diels Alder Reaction
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