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Molecules 2016, 21(10), 1277; doi:10.3390/molecules21101277

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

1
Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
2
Department of Chemistry, Rabigh College of Science and Art, P.O. Box 344, Rabigh 21911, Saudi Arabia
3
Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt
*
Authors to whom correspondence should be addressed.
Academic Editors: Alessandro Ponti and Derek J. McPhee
Received: 21 August 2016 / Revised: 15 September 2016 / Accepted: 17 September 2016 / Published: 23 September 2016
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Abstract

A theoretical study of the regioselectivity of the Diels-Alder reaction between 1,8-dichloroanthracene and acrolein is performed using DFT at the B3LYP/6-31G(d,p) level of theory. The FMO analysis, global and local reactivity indices confirmed the reported experimental results. Potential energy surface analysis showed that the cycloadditions (CAs) favor the formation of the anti product. These results are in good agreement with the reported results obtained experimentally where the anti is the major product. View Full-Text
Keywords: Diels-Alder cycloaddition; regioselectivity; DFT; transition state Diels-Alder cycloaddition; regioselectivity; DFT; transition state
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Sultan, M.A.; Karama, U.; Almansour, A.I.; Soliman, S.M. Theoretical Study on Regioselectivity of the Diels-Alder Reaction between 1,8-Dichloroanthracene and Acrolein. Molecules 2016, 21, 1277.

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