title: Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model.
abstract: In this Focus Review, we present the application of the so-called Activation Strain Model of chemical reactivity to the Diels-Alder cycloaddition reaction. To this end, representative recent examples have been selected to illustrate the power of this new computational approach to gain a deeper quantitative understanding of this fundamental process in chemistry. We cover a wide range of issues, such as, the "endo-rule", reactivity trends emerging from systematic variation in the reactants' strain, and cycloaddition reactions involving relevant species in material science, that is, fullerenes, polycyclic aromatic hydrocarbons and nanotubes.
authors.affiliation: Departamento de Química Orgánica I, Universidad Complutense de Madrid, Ciudad Universitaria, 28040-, Madrid, Spain.
authors.forename: Israel
authors.identifier: http://orcid.org/0000-0002-0186-9774
authors.initials: I
authors.lastname: Fernández
authors.affiliation: Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.|Institute of Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ, Nijmegen, The Netherlands.
authors.forename: F Matthias
authors.identifier: http://orcid.org/0000-0003-4655-7747
authors.initials: FM
authors.lastname: Bickelhaupt
keywords: Diels-Alder; activation strain model; chemical reactivity; cycloaddition; energy decomposition analysis; selectivity