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Water-Induced Structural Changes in Crown Ethers from Broadband Rotational Spectroscopy

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Pérez,  Cristóbal
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
The Hamburg Centre for Ultrafast Imaging at the Universität Hamburg, 22761 Hamburg, Germany;

López,  Juan C.
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Departamento de Quimica Fisica y Quimica Inorganica, Facultad de Ciencias, Universidad de Valladolid, Valladolid 47011, Spain;

/persons/resource/persons22077

Schnell,  Melanie
Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
The Hamburg Centre for Ultrafast Imaging at the Universität Hamburg, 22761 Hamburg, Germany;

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Citation

Pérez, C., López, J. C., Blanco, S., & Schnell, M. (2016). Water-Induced Structural Changes in Crown Ethers from Broadband Rotational Spectroscopy. The Journal of Physical Chemistry Letters, 7(20), 4053-4058. doi:10.1021/acs.jpclett.6b01939.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-811E-F
Abstract
The complexes of 12-crown-4 ether (12C4) with water, generated in a supersonic jet, have been studied using broadband Fourier transform microwave spectroscopy. Three 1:1 and one 1:2 clusters have been observed and their structures unambiguously identified through the observation of isotopologue spectra. The structures of the clusters are based on networks of O–H···O and C–H···O hydrogen bonds. The most abundant 1:1 cluster is formed from the most stable S4 symmetry conformer of 12C4, even though it is not the energetically favored water complex. Interestingly, the structures of the most stable water cluster and the other remaining observed 1:1 and 1:2 complexes are formed from the second or the fifth most abundant conformers of 12C4. This shows the existence of a mechanism that changes the conformation of 12C4 so that the host–guest interactions can be maximized, even for a “soft” ligand like water.