On the origin of the extremely different solubilities of polyethers in water

Bernd Ensing (), Ambuj Tiwari, Martijn Tros, Johannes Hunger (), Sérgio R. Domingos, Cristóbal Pérez, Gertien Smits, Mischa Bonn (), Daniel Bonn and Sander Woutersen ()
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Bernd Ensing: University of Amsterdam
Ambuj Tiwari: University of Amsterdam
Martijn Tros: University of Amsterdam
Johannes Hunger: Department of Molecular spectroscopy
Sérgio R. Domingos: Deutsches Elektronen-Synchrotron DESY
Cristóbal Pérez: Deutsches Elektronen-Synchrotron DESY
Gertien Smits: University of Amsterdam
Mischa Bonn: Department of Molecular spectroscopy
Daniel Bonn: University of Amsterdam
Sander Woutersen: University of Amsterdam

Nature Communications, 2019, vol. 10, issue 1, 1-8

Abstract: Abstract The solubilities of polyethers are surprisingly counter-intuitive. The best-known example is the difference between polyethylene glycol ([–CH2–CH2–O–]n) which is infinitely soluble, and polyoxymethylene ([–CH2–O–]n) which is completely insoluble in water, exactly the opposite of what one expects from the C/O ratios of these molecules. Similar anomalies exist for oligomeric and cyclic polyethers. To solve this apparent mystery, we use femtosecond vibrational and GHz dielectric spectroscopy with complementary ab initio calculations and molecular dynamics simulations. We find that the dynamics of water molecules solvating polyethers is fundamentally different depending on their C/O composition. The ab initio calculations and simulations show that this is not because of steric effects (as is commonly believed), but because the partial charge on the O atoms depends on the number of C atoms by which they are separated. Our results thus show that inductive effects can have a major impact on aqueous solubilities.

Date: 2019
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DOI: 10.1038/s41467-019-10783-z

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