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Theoretical Study on Regioselectivity of the Diels-Alder Reaction between 1,8-Dichloroanthracene and Acrolein.
Sultan, Mujeeb A; Karama, Usama; Almansour, Abdulrahman I; Soliman, Saied M.
Affiliation
  • Sultan MA; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. alhosami1983@yahoo.co.uk.
  • Karama U; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. Karama@ksu.edu.sa.
  • Almansour AI; Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. almansor@ksu.edu.sa.
  • Soliman SM; Department of Chemistry, Rabigh College of Science and Art, P.O. Box 344, Rabigh 21911, Saudi Arabia. saied1soliman@yahoo.com.
Molecules ; 21(10)2016 Sep 23.
Article in En | MEDLINE | ID: mdl-27669204
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.
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Acrolein / Anthracenes / Models, Chemical Language: En Journal: Molecules Journal subject: BIOLOGIA Year: 2016 Document type: Article Affiliation country:
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Acrolein / Anthracenes / Models, Chemical Language: En Journal: Molecules Journal subject: BIOLOGIA Year: 2016 Document type: Article Affiliation country: