Spherical Congeners of Polyaromatic Compounds Approaching C20- and C60-Fullerene-Type Structures

Höpfl, Herbert; Sánchez, Mario; Baltrusaitis, Jonas

doi:10.1021/acsnanoscienceau.5c00150

Title: Spherical Congeners of Polyaromatic Compounds Approaching C₂₀- and C₆₀-Fullerene-Type Structures

Journal Article · Tue Dec 16 00:00:00 UTC 2025 · ACS Nanoscience Au

DOI: https://doi.org/10.1021/acsnanoscienceau.5c00150 · OSTI ID:3019769

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Universidad Autónoma del Estado de Morelos (Mexico)
Parque de Investigación en Innovación Tecnológica (PIIT), Nuevo León (Mexico)
Lehigh University, Bethlehem, PA (United States)

A series of three symmetric, hollow spherical, and shape-persistent molecular organic cages analogous to C₂₀ and C₆₀ were examined by computational modeling, analyzing structural elements, strain indicators, and physical properties relevant for potential applications. The compounds are covalent aromatic cages based on 1,3,5-substituted benzene nodes linked by paraphenylene or para-pyrenylene-connectors, with diameters varying from 2.3 to 4.2 nm. The apertures in the cage interior are varied by virtue of the cage type (C₂₀- or C₆₀-type cage) and the linear connectors placed between the C₆H₃-units. NBO and MESP analyses indicate the presence of electrophilic and nucleophilic sites in the molecular skeleton. In the cages with the phenylene-connectors, the HOMO−LUMO gaps are close to 4.0 eV. In the cage coated with an enlarged polyaromatic spacer (pyrene-unit), the gap is reduced by approximately 0.4 eV.

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Research Organization:: Georgia Tech Research Corp., Atlanta, GA (United States)

Sponsoring Organization:: U.S. National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012577

OSTI ID:: 3019769

Journal Information:: ACS Nanoscience Au, Journal Name: ACS Nanoscience Au Journal Issue: 1 Vol. 6; ISSN 2694-2496

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Spherical Congeners of Polyaromatic Compounds Approaching C20- and C60-Fullerene-Type Structures

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Title: Spherical Congeners of Polyaromatic Compounds Approaching C₂₀- and C₆₀-Fullerene-Type Structures