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