The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin
Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called <i>n</i>-triangulenes according to the number of rings on one edge, form groundstates with <i>n</i>-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects e...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-12-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/27/1/45 |