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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/127/09/1505-1511

    • Keywords

       

      3-Substituted cyclobutenes; electrocyclic ring opening; torquoselectivity; aromaticity; DFT; NICS.

    • Abstract

       

      The competition between the two electron donors (–OCH3 and –OSiH3) have been studied by positioning them at geminal and vicinal locations. We have also studied the cis and trans geometrical isomerism at the vicinal location. Thermodynamic and activation parameters such as free energies have been computed to understand the potential energy surface of the reaction. Our computed activation hardness supports the proposed torquoselectivity. Further, Nucleus Independent Chemical Shift (NICS) was calculated at the ring centre of the transition state (TS) which additionally supports the torquoselectivity. The delicate preferences for the pathways have been substantiated through NBO interactions.

    • Author Affiliations

       

      Lakshminarayanan Akilandeswari1 Chandrasekaran Prathipa1

      1. Department of Chemistry, Sri Sarada College for Women (Autonomous), Salem 636 016, India

    • Dates

       
      Published
      September 2015
      Manuscript received
      4 January 2015
      Manuscript revised
      25 May 2015
      Accepted
      26 May 2015

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