Abstract
ABSTRACT Two exhaustive topological analyses using the Electron Localisation Function (ELF) along the non-polar Diels-Alder reactions of 1,3-butadiene [J. Phys. Chem. A 107 , 6014 (2003)] and cyclopentadiene [Org. Biomol. Chem. 8 , 5495, (2010)] with ethylene established that the bonding changes along these reactions are non-concerted. Herein, the ELF bonding changes along the intramolecular Diels-Alder reaction of 1-( hex-5-enyl)cyclohexa-1,3-diene is analysed. The geometrical restrictions imposed by the tether break the synchronicity in the single bond formation in this non-polar reaction. The present ELF topological analysis along this intramolecular Diels-Alder reaction supports the earlier findings that established the non-concerted nature of Diels-Alder reactions. e-mail: domingo@utopia.uv.es INTRODUCTION In a recent manuscript devoted to the enzyme-catalyzed [4 + 2] cycloaddition in the biosynthesis of spinosyn A, the authors stated that “ The hallmark of Diels–Alder [4 + 2] cycloadditions is that they are concerted —
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