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

Pérez, C., Steber, A. L., Rijs, A. M., Temelso, B., Shields, G. C., Lopez, J. C., et al. (2017). Corannulene and its complex with water: a tiny cup of water. Physical Chemistry Chemical Physics, 19(22), 14214-14223. doi:10.1039/c7cp01506b.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-C034-B Version Permalink: http://hdl.handle.net/21.11116/0000-0001-C035-A
Genre: Journal Article

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 Creators:
Pérez, C.1, 2, 3, Author              
Steber, A. L.1, 2, 3, Author              
Rijs, A. M.4, Author
Temelso, B.5, Author
Shields, G. C.5, Author
Lopez, J. C.6, Author
Kisiel, Z.7, Author
Schnell, M.1, 2, 3, Author              
Affiliations:
1Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
2DESY, ou_persistent22              
3Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel, ou_persistent22              
4Radboud University, Institute for Molecules and Materials, FELIX Laboratory, ou_persistent22              
5Provost’s Office and Department of Chemistry, Furman University, ou_persistent22              
6Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, ou_persistent22              
7Institute of Physics, Polish Academy of Sciences, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2017-03-082017-04-182017-06-142017-06-14
 Publication Status: Published in print
 Pages: 10
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 Rev. Method: Peer
 Identifiers: DOI: 10.1039/c7cp01506b
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Project name : This work was performed as part of our activities within the framework of the ERC Starting grant ‘Astrorot’, grant agreement number 638027. It has also been supported by the Deutsche Forschungsgemeinschaft within the priority program SPP1807 (Schnell1280/4-1) and by the excellence cluster ‘The Hamburg Centre for Ultrafast Imaging – Structure, Dynamics and Control of Matter at the Atomic Scale’ of the Deutsche Forschungsge- meinschaft via a Mildred Dresselhaus Guest Professorship for A. M. R. and a Louise Johnson Fellowship for A. L. S., B. T. and G. C. S. acknowledge support by NSF grants CHE-1213521 and CHE-1508556, and by NSF grant CHE-1229354 as part of the MERCURY high-performance computer consortium, while Z. K. acknowledges financial support from a grant from the Polish National Science Centre, decision number DEC/2011/02/A/ST2/ 00298. J. C. L. acknowledges a Mobility Grant (PRX14/00695) of the Ministerio de Educacion, Cultura y Deporte (Spain) and Dr M. Schnell for her kind hospitality.
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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 19 (22) Sequence Number: - Start / End Page: 14214 - 14223 Identifier: ISSN: 1463-9076
CoNE: /journals/resource/954925272413_1