Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the tr...

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Bibliographic Details
Main Author: Felix Plasser
Format: Article
Language:English
Published: MDPI AG 2021-04-01
Series:Chemistry
Subjects:
Online Access:https://www.mdpi.com/2624-8549/3/2/38