Fernández, I.2024-12-032024-12-032020-04-01Chem Sci . 2020 Apr 1;11(15):3769-3779. doi: 10.1039/d0sc00222d.10.1039/d0sc00222dhttps://hdl.handle.net/20.500.14352/111985This perspective article summarizes recent applications of the combination of the activation strain model of reactivity and the energy decomposition analysis methods to the study of the reactivity of polycyclic aromatic hydrocarbons and related compounds such as cycloparaphenylenes, fullerenes and doped systems. To this end, we have selected representative examples to highlight the usefulness of this relatively novel computational approach to gain quantitative insight into the factors controlling the so far not fully understood reactivity of these species. Issues such as the influence of the size and curvature of the system on the reactivity are covered herein, which is crucial for the rational design of novel compounds with tuneable applications in different fields such as materials science or medicinal chemistryengAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal articlehttps://pubs.rsc.org/en/content/articlelanding/2020/sc/d0sc00222dopen access547Química orgánica (Química)2306 Química Orgánica