ArticleChemical science2021
Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed.
- Ground and Excited State Aromaticity in Azulene-Based Helicenes.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Heptacyclic aromatic hydrocarbon isomers with two azulene units fused.Chemical science · 2024Article
- NIR-II photothermal conversion and imaging based on a cocrystal containing twisted components.Chemical science · 2024Article
- π-Extended benzo[1,2:4,5]di[7]annulene bis(dicarboximide)s - a new class of non-alternant polycyclic aromatic dicarboximides.Chemical science · 2023Article
- Gas-phase preparation of azulene (CChemical science · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Electron delocalization in contorted polycyclic aromatic hydrocarbon (PAH) molecules was examined through 3D isotropic magnetic shielding (IMS) contour maps built around the molecules using pseudo-van der Waals surfaces. The resulting maps of electron delocalization provided an intuitive, yet detailed and quantitative evaluation of the aromatic, non aromatic, and antiaromatic character of the local and global conjugated cyclic circuits distributed over the molecules. An attractive pictural feature of the 3D IMS contour maps is that they are reminiscent of the Clar π-sextet model of aromaticity. The difference in delocalization patterns between the two faces of the electron circuits in contorted PAHs was clearly visualized. For π-extended contorted PAHs, some splits of the π system resulted in recognizable patterns typical of smaller PAHs. The differences between the delocalization patterns of diastereomeric chiral PAHs could also be visualized. Mapping IMS on pseudo-van der Waals surfaces around contorted PAHs allowed visualization of their superimposed preferred circuits for electron delocalization and hence their local and global aromaticity patterns.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.