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Issue 15, 2020
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Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds

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Abstract

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.

Graphical abstract: Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds

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Article information


Submitted
13 Jan 2020
Accepted
19 Mar 2020
First published
01 Apr 2020

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020,11, 3769-3779
Article type
Perspective

Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds

I. Fernández, Chem. Sci., 2020, 11, 3769
DOI: 10.1039/D0SC00222D

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    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
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    [Original citation] - Published by The Royal Society of Chemistry.

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