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Cercosporin-Photocatalyzed [4+1]- and [4+2]-Annulations of Azoalkenes Under Mild Conditions
Published on: July 17, 2020
Predicting and Understanding the Reactivity of Aza[60]fullerenes
Yago García-Rodeja1, Miquel Solà2, Israel Fernández1
1Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid , 28040-Madrid, Spain.
Abstract:
The Diels-Alder reactivity of C59NH azafullerene has been explored computationally. The regioselectivity of the process and the factors controlling the reduced reactivity of this system with respect to the parent C60 fullerene have been analyzed in detail by using the activation strain model of reactivity and the energy decomposition analysis method. It is found that the presence of the nitrogen atom and the CH fragment in the fullerene reduces the interaction between the deformed reactants along the entire reaction coordinate.
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