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Hydrogen bonding in the ethanol–water dimer

Finneran, Ian A. and Carroll, P. Brandon and Allodi, Marco A. and Blake, Geoffrey A. (2015) Hydrogen bonding in the ethanol–water dimer. Physical Chemistry Chemical Physics, 17 (37). pp. 24210-24214. ISSN 1463-9076.

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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–H⋯O) and weak (C–H⋯O) 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.

Item Type:Article
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URLURL TypeDescription DOIArticle Information
Finneran, Ian A.0000-0003-2506-4652
Carroll, P. Brandon0000-0002-3191-5401
Allodi, Marco A.0000-0002-3289-1659
Blake, Geoffrey A.0000-0003-0787-1610
Additional Information:© 2015 Owner Societies. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Received 21st June 2015, Accepted 26th August 2015. First published online 26 Aug 2015. The authors acknowledge the National Science Foundation (Grant No. CHE-1214123 and the Graduate Research Fellowship Program) for financial support.
Funding AgencyGrant Number
NSF Graduate Research FellowshipUNSPECIFIED
Issue or Number:37
Record Number:CaltechAUTHORS:20150908-071254388
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Official Citation:Hydrogen bonding in the ethanol–water dimer Ian A. Finneran, P. Brandon Carroll, Marco A. Allodi and Geoffrey A. Blake Phys. Chem. Chem. Phys., 2015,17, 24210-24214 DOI: 10.1039/C5CP03589A First published online : 26 Aug 2015
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:60089
Deposited By: Ruth Sustaita
Deposited On:09 Sep 2015 19:44
Last Modified:10 Dec 2020 20:50

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