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  • Title: Effect of an α-Methyl Substituent on the Dienophile on Diels-Alder endo:exo Selectivity.
    Author: Larrañaga O, de Cózar A.
    Journal: ChemistryOpen; 2019 Jan; 8(1):49-57. PubMed ID: 30652065.
    Abstract:
    A detailed computational study of the Diels-Alder reaction of cyclopentadiene with acrylonitrile, methylacrylate and their α-methylated counterparts methacrylonitrile and methyl methacrylate at the M06-2X(PCM)/TZVP level of theory has been performed. We want to understand the excellent exo-selectivities observed experimentally due the presence of this substituent. To this end, analysis of the reaction coordinate by means of activation strain model of chemical reactivity (ASM-distortion interaction model) including solvation effects and NBO second order perturbation energy have been carried out.
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