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    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/128/09/1489-1496

    • Keywords

       

      Lewis acid; Diels-Alder; DFT; catalyst; reactivity; intramolecular.

    • Abstract

       

      The effect of Lewis acid catalysts, TiCl₄ and Et₂AlCl on the intramolecular cycloaddition Diels- Alder (IMDA) reaction of triene-amide have been studied theoretically using the DFT (Density Functional Theory) at the 6-31G(d,p) level of theory. The results obtained using the polar model of Domingo, electrophilicity, nucleophilicity indices and thermochemistry computations, demonstrate that these catalysts are coordinated with more nucleophilic atoms of diene fragment (nitrogen and oxygen of amide group). These catalysts affect negatively the feasibility of the reaction as well as the physico-chemical parameters of the IMDA reaction of triene-amide.

    • Author Affiliations

       

      ABDELILAH BENALLOU1 HABIB EL ALAOUI EL ABDALLAOUI1 HOCINE GARMES2

      1. Chemoinformatics Research and Spectroscopy and Quantum chemistry, Physical Chemistry Laboratory, Faculty of Science El Jadida, Chouaib Doukkali University, B. P. 20, 2300 El Jadida, Morocco
      2. Laboratory of Bio-organic chemistry, Department of Chemistry, Faculty of Science El Jadida, Chouaib Doukkali University, B. P. 20, 2300 El Jadida, Morocco

    • Dates

       
      Published
      1 September 2016
      Manuscript received
      29 February 2016
      Manuscript revised
      3 July 2016
      Accepted
      14 July 2016

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