Archive for February, 2026

Quantum crystallography: The structure and C-C bond length alternation of [18]-annulene.

Friday, February 13th, 2026

In my story about one of the molecules of the year, cyclo[48]carbon,[1] I noted that the DFT method used in the literature to model the C-C bond length alternation around the ring (OX B3LYP30[2]) had been re-calibrated against a remeasured crystal structure[3] of C18H18 or [18]-annulene (below) in order to reproduce the observed values for this molecule. (more…)

References

  1. Y. Gao, P. Gupta, I. Rončević, C. Mycroft, P.J. Gates, A.W. Parker, and H.L. Anderson, "Solution-phase stabilization of a cyclocarbon by catenane formation", Science, vol. 389, pp. 708-710, 2025. https://doi.org/10.1126/science.ady6054
  2. M. Vitek, J. Deng, H.L. Anderson, and I. Rončević, "Global Aromatic Ring Currents in Neutral Porphyrin Nanobelts", ACS Nano, vol. 19, pp. 1405-1411, 2024. https://doi.org/10.1021/acsnano.4c14100
  3. Stawski, Wojciech., Zhu, Yikun., Rončević, Igor., Wei, Zheng., Petrukhina, Marina A.., and Anderson, Harry L.., "CCDC 2293565: Experimental Crystal Structure Determination", 2024. https://doi.org/10.5517/ccdc.csd.cc2gzmz2

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