Issue 22, 2017

Corannulene and its complex with water: a tiny cup of water


We report the results of a broadband rotational spectroscopic study of corannulene, C20H10, all of its singly substituted 13C isotopologues, and a complex of corannulene with one molecule of water. Corannulene is a polycyclic aromatic hydrocarbon (PAH) with a curved structure that results in a large dipole moment. Observation of 13C isotopic species in natural abundance allowed us to precisely determine the molecular structure of corannulene. The differences between the experimental C–C bond lengths correlate to the double-bond character predicted using Kekule's resonance structures. In the case of C20H10–H2O, the water molecule is found to reside inside the bowl-like structure of corannulene. Our experimental and theoretical results indicate that the water molecule rotates freely around its C2 axis and that dispersion interactions are the dominant contribution to the binding.

Graphical abstract: Corannulene and its complex with water: a tiny cup of water

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Article information

Article type
08 Mar 2017
18 Apr 2017
First published
25 Apr 2017
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2017,19, 14214-14223

Corannulene and its complex with water: a tiny cup of water

C. Pérez, A. L. Steber, A. M. Rijs, B. Temelso, G. C. Shields, J. C. Lopez, Z. Kisiel and M. Schnell, Phys. Chem. Chem. Phys., 2017, 19, 14214 DOI: 10.1039/C7CP01506B

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