Year: 2024
Type: article
Abstract: The ability of a ring-shaped molecule to sustain a global aromatic or antiaromatic ring current when placed in a magnetic field indicates that its electronic wave function is coherently delocalized around its whole circumference. Large molecules that display this behavior are attractive components for molecular electronic devices, but this phenomenon is rare in neutral molecules with circuits of more than 40 π-electrons. Here, we use theoretical methods to investigate how the global ring currents evolve with increasing ring size in cyclic molecular nanobelts built from edge-fused porphyrins. Our results indicate that a global ring current persists in neutral nanobelts with Hückel circuits of 220 π-electrons (22 porphyrin units, circumference 18.6 nm). Our predictions are validated by using coupled clusters to construct a density functional approximation (denoted as OX-B3LYP) that accurately describes these nanobelts and by checking compliance with Koopmans' theorem.
Source: ACS Nano
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: Univerzita Karlova v Praze, UK Research and Innovation, Weizmann Institute of Science, Grantová Agentura České Republiky, International Max Planck Research School for Advanced Methods in Process and Systems Engineering, HORIZON EUROPE Framework Programme, Engineering and Physical Sciences Research Council, European Research Council, Army Research Office, H2020 European Research Council, H2020 Marie Skłodowska-Curie Actions
OpenAlex ID: W4405947183