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).
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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. | ||||||||||||||
Group: | Astronomy Department | ||||||||||||||
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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: | 10 Dec 2020 20:46 |
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