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Conformational equilibrium and internal dynamics in the iso-propanol–water dimer

Evangelisti, Luca and Gou, Qian and Feng, Gang and Caminati, Walther and Mead, Griffin J. and Finneran, Ian A. and Carroll, P. Brandon and Blake, Geoffrey A. (2017) Conformational equilibrium and internal dynamics in the iso-propanol–water dimer. Physical Chemistry Chemical Physics, 19 (1). pp. 568-573. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20161206-134947079

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Abstract

The molecular complex between iso-propanol and water has been investigated by Fourier transform microwave spectroscopy. Two distinct rotational spectra have been assigned, corresponding to two different isomers of the adduct. In both cases the water molecule acts as a proton donor to the alcoholic oxygen atom of iso-propanol in its gauche arrangement. The isomer in which the water molecule is oriented along the symmetry plane of the iso-propanol molecule (inner) is more stable than the second isomer, where the water is positioned outside the iso-propanol symmetry plane (outer). The rotational transitions of the inner isomer display a doubling, due to the two equivalent minima related to the internal rotation of the hydroxyl group (concerted with a rearrangement of the water unit). The tunneling splitting has been determined to be 25.16(8) GHz, corresponding to a B_2 barrier of ∼440 cm^(−1).


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1039/c6cp06315bDOIArticle
http://pubs.rsc.org/en/Content/ArticleLanding/2017/CP/C6CP06315BPublisherArticle
ORCID:
AuthorORCID
Finneran, Ian A.0000-0003-2506-4652
Blake, Geoffrey A.0000-0003-0787-1610
Additional Information:© 2016 the Owner Societies. Received 13 Sep 2016, Accepted 18 Nov 2016, First published online 22 Nov 2016. We thank Italian MIUR (PRIN project 2010ERFKXL_001) and the University of Bologna (RFO) for financial support. L. E. was supported by Marie Curie fellowship PIOF-GA-2012-328405. G. F. and Q. G. thank the China Scholarships Council (CSC) for a scholarship. We also thank the National Science Foundation Graduate Research Fellowship and CSDM (CHE-1214123) Programs.
Funders:
Funding AgencyGrant Number
Ministero dell'Istruzione, dell'Università e della Ricerca (MIUR)2010ERFKXL_001
University of BolognaUNSPECIFIED
Marie Curie FellowshipPIOF-GA-2012-328405
China Scholarships CouncilUNSPECIFIED
NSF Graduate Research FellowshipUNSPECIFIED
NSFCHE-1214123
Issue or Number:1
Record Number:CaltechAUTHORS:20161206-134947079
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20161206-134947079
Official Citation:Conformational equilibrium and internal dynamics in the iso-propanol–water dimer Luca Evangelisti, Qian Gou, Gang Feng, Walther Caminati, Griffin J. Mead, Ian A. Finneran, P. Brandon Carroll and Geoffrey A. Blake Phys. Chem. Chem. Phys., 2017,19, 568-573 DOI: 10.1039/C6CP06315B
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72600
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:06 Dec 2016 22:56
Last Modified:03 Oct 2019 16:19

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