Triangulenes and theirs ions: reaching the limits of Clar's rule

Literature Information

Publication Date 2020-09-29
DOI 10.1039/D0CP03305G
Impact Factor 3.676
Authors

Eduardo Martín Rico-Sotomayor, José Enrique Barquera-Lozada


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Abstract

The triangulenes and their closed-shell ions are a family of polycyclic aromatic hydrocarbons (PAH) that have possible applications in fields as different as spintronics or catalysis. However, the electron delocalization in such systems is not well understood because there are several differences to classical PAHs. We found that the triangulene cations are always more delocalized than the radicals or the anions, independently of the π e− count. Contrary to any other PAHs, the π e− of triangulenes and their ions are delocalized throughout the whole molecule and are even more delocalized than acenes. The π sextet aromaticity does not play a central role in the stabilization of triangulenes like for other PAHs. Interestingly, neither the radicals nor the ions follow Clar's rule, which makes them a unique type of PAH.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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