Hydrogen bonding in the ethanol-water dimer.

Authors:
Dr Marco A Allodi, PhD
Dr Marco A Allodi, PhD
The University of Chicago
Yen Postdoctoral Scholar
Laser Spectroscopy, Molecular Dynamics, Biophysics, Astrochemistry
Chicago, IL | USA

Phys Chem Chem Phys 2015 Oct 1;17(37):24210-4. Epub 2015 Sep 1.

Division of Chemistry and Chemical Engineering, California Institute of Technology, 1200 E California Blvd., Pasadena, CA 91125, USA.

We report the first rotational spectrum of the ground state of the isolated ethanol-water dimer using chirped-pulse Fourier transform microwave spectroscopy between 8-18 GHz. With the aid of isotopic substitutions, and ab initio calculations, we identify the measured conformer as a water-donor/ethanol-acceptor structure. Ethanol is found to be in the gauche conformation, while the monomer distances and orientations likely reflect a cooperation between the strong (O-HO) and weak (C-HO) hydrogen bonds that stabilizes the measured conformer. No other conformers were assigned in an argon expansion, confirming that this is the ground-state structure. This result is consistent with previous vibrationally-resolved Raman and infrared work, but sheds additional light on the structure, due to the specificity of rotational spectroscopy.

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October 2015
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