Hydration structure of trimethylamine N-oxide in aqueous solutions revealed by soft X-ray emission spectroscopy and chemometric analysis

Sasaki Yuu

Horikawa Yuka

Tokushima Takashi

Okada Kazumasa

Oura Masaki

Aida Misako

Physical Chemistry Chemical Physics

The hydration structure of trimethylamine N-oxide (TMAO) in aqueous solutions has been investigated by means of soft X-ray spectroscopy and chemometric analysis. Soft X-ray absorption spectra in the O 1s region have a concentration-dependent shoulder at 533 eV, which is assigned to the 6a1 resonance of TMAO. Soft X-ray emission spectra acquired at this resonance comprise both TMAO and water components, with a prominent peak at 525.6 eV which is assigned to the emission caused by the 5e to O 1s transition. An apparent inverse concentration dependence of around 523 eV suggests that the electronic structure of water is modified by the strong interaction with TMAO. Such an effect has been included in the quantitative spectral analysis, called the classical least squares regression method, to obtain information on the hydration structure of the system. The analysis indicates that nine or more water molecules interact with a TMAO molecule. The present method offers a useful technique for probing the solvation structure around the solute which interacts strongly with the solvent.

Chemistry [ 430 ]

eng

Royal Society of Chemistry

Copyright (c) the Owner Societies 2016

Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

[ISSN] 1463-9076

[DOI] 10.1039/C6CP03750J

[DOI] http://doi.org/10.1039/C6CP03750J isVersionOf