RT Journal Article
T1 Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds
A1 Fernández, I.
AB This 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 chemistry
PB RSC
YR 2020
FD 2020-04-01
LK https://hdl.handle.net/20.500.14352/111985
UL https://hdl.handle.net/20.500.14352/111985
LA eng
NO Chem Sci . 2020 Apr 1;11(15):3769-3779. doi: 10.1039/d0sc00222d.
DS Docta Complutense
RD 7 abr 2025