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

Authors

Cristóbal Pérez, Max-Planck-Institut für Struktur und Dynamik der Materie and The Hamburg Centre for Ultrafast Imaging at the Universität Hamburg
Amanda L. Steber, Max-Planck-Institut für Struktur und Dynamik der Materie and The Hamburg Centre for Ultrafast Imaging at the Universität Hamburg
Anouk M. Rijs, Radboud University, Institute for Molecules and Materials, FELIX Laboratory
Berhane Temelso
George C. Shields, Furman UniversityFollow
Juan C. Lopez, Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid
Zbigniew Kisiel, Institute of Physics, Polish Academy of Sciences,
Melanie Schnell, Max-Planck-Institut für Struktur und Dynamik der Materie and The Hamburg Centre for Ultrafast Imaging at the Universität Hamburg

ACS Citation

Pérez, C.; Steber, A. L.; Rijs, A. M.; Temelso, B.; Shields, G. C.; Lopez, J. C.; Kisiel, Z.; Schnell, M. Corannulene and its complex with water: a tiny cup of water. Phys. Chem. Chem. Phys. 2017, 19, 14214-14223.

Version of Record

10.1039/C7CP01506B

Abstract

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.

Source Name

Physical Chemistry Chemical Physics

Publication Date

2017

Volume

19

Issue

22

Page(s)

14214-14223

Document Type

Citation

Citation Type

Article