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Hydrogen bond competition in the ethanol–methanol dimer

Finneran, Ian A. and Carroll, P. Brandon and Mead, Griffin J. and Blake, Geoffrey A. (2016) Hydrogen bond competition in the ethanol–methanol dimer. Physical Chemistry Chemical Physics, 18 (32). pp. 22565-22572. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20160729-134753065

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Abstract

Previous theoretical work on the ethanol–methanol dimer has been inconclusive in predicting the preferred hydrogen bond donor/acceptor configuration. Here, we report the microwave spectrum of the dimer using a chirped pulse Fourier transform microwave spectrometer from 8–18 GHz. In an argon-backed expansion, 50 transitions have been assigned to a trans-ethanol-acceptor/methanol-donor structure that is likely stabilized by a secondary weak C–H⋯O hydrogen bond. A higher energy conformer was observed in a helium-backed expansion and tentatively assigned to a gauche-ethanol-acceptor/methanol-donor structure. No ethanol-donor/methanol-acceptor dimers have been found, suggesting such interactions are energetically disfavored. A preliminary analysis of the A–E splitting due to the internal rotation of the methanol methyl group in the ground state species is also presented. We find evidence of the Ubbelohde effect in the measured A–E splittings of three deuterated isotopologues and the normal species of this conformer.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1039/C6CP03980DDOIArticle
ORCID:
AuthorORCID
Finneran, Ian A.0000-0003-2506-4652
Carroll, P. Brandon0000-0002-3191-5401
Blake, Geoffrey A.0000-0003-0787-1610
Additional Information:© 2016 Owner Societies. Received 8th June 2016, Accepted 25th July 2016. First published online 25 Jul 2016. The authors gratefully acknowledge the National Science Foundation (Grant No. CHE-1214123 and the Graduate Research Fellowship Program) for financial support.
Funders:
Funding AgencyGrant Number
NSFCHE-1214123
NSF Graduate Research FellowshipUNSPECIFIED
Issue or Number:32
Record Number:CaltechAUTHORS:20160729-134753065
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20160729-134753065
Official Citation:Hydrogen bond competition in the ethanol–methanol dimer Ian A. Finneran, P. Brandon Carroll, Griffin J. Mead and Geoffrey A. Blake Phys. Chem. Chem. Phys., 2016,18, 22565-22572 DOI: 10.1039/C6CP03980D
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:69322
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:29 Jul 2016 21:43
Last Modified:10 Dec 2020 20:47

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