Journal Article

PUBDB-2026-00917

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Flexibility Induced by Four Heptagons: A Negatively Curved Polycyclic Aromatic Hydrocarbon Cut-Out of Schwarzite P216

Spengler, J. ; Wagenhäuser, Y.Extern* ; Kuhstrebe, M. ; Würthner, F. (Corresponding author)

2026
ACS Publications Washington, DC

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Please use a persistent id in citations: doi:10.1021/jacs.5c22358

Abstract: A key feature of the, so far only theoretically described, family of sp2 carbon allotropes called schwarzites is the negatively curved topology, which is introduced by the incorporation of heptagonal (or octagonal) rings in a graphene-type lattice. We have constructed a cut-out of this material with a unique pattern of four heptagonal rings arranged in a row by Pd-catalyzed [4 + 3] and [5 + 2] annulation and characterized it thoroughly. The pronounced flexibility of the π-system, which was investigated by temperature-dependent NMR as well as theoretical calculations, promises to be advantageous for a template-mediated synthesis approach toward the parent schwarzite P216, as it allows maximization of shape complementarity with rigid templates like fullerenes and orientational flexibility for subsequent C–C bond formations. We were able to prove and investigate the presence of supramolecular complexes with C60 and C70 in solution by concentration-dependent NMR titration experiments, as well as in the solid state by single-crystal X-ray and electron diffraction.

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Contributing Institute(s):

1. DOOR-User (DOOR ; HAS-User)

Research Program(s):

1. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
2. FS-Proposal: R-20241283 (R-20241283) (R-20241283)
3. DFG project G:(GEPRIS)551034153 - Heptagon-enthaltende Kohlenstoff- π-Gerüste mit negativer Kurvatur Teil 2 (551034153) (551034153)

Experiment(s):

1. PETRA Beamline P11 (PETRA III)

Appears in the scientific report 2026

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