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

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:
aromaticity
antiaromaticity
chemical shift
hydrocarbons, benzene
π-conjugated systems
Online Access:https://www.mdpi.com/2624-8549/3/2/38

Internet

https://www.mdpi.com/2624-8549/3/2/38

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