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Updated: Jul 20, 2026

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
Published on: March 4, 2021
Structural implications of ring shape, dimension, and metal atom insertion in nanosized cyclic oligothiophenes: joint
Juan Casado1, Marek Z Zgierski, Gerda Fuhrmann
1Steacie Institute for Molecular Sciences, National Research Council of Canada, K1A 0R6 Ottawa, Canada. casado@uma.es
Abstract:
This paper reports on a combined spectroscopic and density functional theory study on a series of cyclo(diacetylenes-oligothiophenes) with different shapes and dimensions. The case of a macrocycle fragmented by the insertion of Pt metallic atoms is illustrated as well. The analysis covers the neutral and oxidized samples. A full assignment of the spectra has been proposed, supported by BP86/cc-pVDZ theoretical calculations. Ring shape and molecular dimension have been related with the C[Double Bond]CC-C structural parameters and Raman wave numbers. Platinum atom insertion within the acetylene spacer seems to soften ring strain owing to the rupture of the strained circular shape. Oxidation causes an overall downshift of the Raman wave numbers likely due to the skeletal relaxation of CC conjugated path, while the ring shape of each macrocycle is conserved upon oxidation.
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