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A computational study of the Diels-Alder reactions between 2,3-dibromo-1,3-butadiene and maleic anhydride
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 3932205
Author(s) Rivero, Uxia; Meuwly, Markus; Willitsch, Stefan
Author(s) at UniBasel Willitsch, Stefan
Year 2017
Title A computational study of the Diels-Alder reactions between 2,3-dibromo-1,3-butadiene and maleic anhydride
Journal Chemical Physics Letters
Volume 683
Pages / Article-Number 598-605
Keywords Diels-Alder reaction; Maleic anhydride; 2,3-Dibromo-1,3-butadiene; DFT; RRKM
Abstract The neutral and cationic Diels-Alder-type reactions between 2,3-dibromo-1,3-butadiene and maleic anhydride have been computationally explored as the first step of a combined experimental and theoretical study. Density functional theory calculations show that the neutral reaction is concerted while the cationic reaction can be either concerted or stepwise. Further isomerizations of the Diels-Alder products have been studied in order to predict possible fragmentation pathways in gas-phase experiments. Rice-Ramsperger-Kassel-Marcus (RRKM) calculations suggest that under single-collision experimental conditions the neutral product may reform the reactants and the cationic product will most likely eliminate CO2.
Publisher Elsevier
ISSN/ISBN 0009-2614
edoc-URL http://edoc.unibas.ch/56311/
Full Text on edoc Restricted
Digital Object Identifier DOI 10.1016/j.cplett.2017.03.063
ISI-Number 000405802200096
Document type (ISI) Article
 
   

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