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


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


Theoretical Study on Regioselectivity of the Diels-Alder Reaction between 1,8-Dichloroanthracene and Acrolein - Download this document for free, or read online. Document in PDF available to download.

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Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

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Department of Chemistry, Rabigh College of Science and Art, P.O. Box 344, Rabigh 21911, Saudi Arabia

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Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, Egypt





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Authors to whom correspondence should be addressed.



Academic Editors: Alessandro Ponti and Derek J. McPhee

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-6-31Gd,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





Author: Mujeeb A. Sultan 1,* , Usama Karama 1, Abdulrahman I. Almansour 1 and Saied M. Soliman 2,3,*

Source: http://mdpi.com/



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