title: Predicting and Understanding the Reactivity of Aza[60]fullerenes.
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 C60fullerene 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.
authors.affiliation: Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid , 28040-Madrid, Spain.
authors.forename: Yago
authors.initials: Y
authors.lastname: García-Rodeja
authors.affiliation: Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi , 17003-Girona, Spain.
authors.forename: Miquel
authors.identifier: 0000-0002-1917-7450
authors.initials: M
authors.lastname: Solà
authors.affiliation: Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid , 28040-Madrid, Spain.
authors.forename: Israel
authors.identifier: 0000-0002-0186-9774
authors.initials: I
authors.lastname: Fernández