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Title:Perfluorobutyric Acid And Its Monohydrate: A Chirped Pulse And Cavity Based Fourier Transform Microwave Spectroscopic Study
Author(s):Lin, Wei
Contributor(s):Xu, Yunjie; Jäger, Wolfgang; Serrato, Agapito, III; Thomas, Javix
Subject(s):Structure determination
Abstract:Perfluorobutyric acid (PFBA) is highly soluble in water and is a molecule of environmental importance. Rotational spectra of PFBA and its monohydrate were studied using a broadband chirped pulse and a narrow band cavity based Fourier transform microwave spectrometers and high level ab initio calculations. Extensive conformational search was performed for both the acid and its monohydrate at the MP2/6-311++G(2d,p) level of theory. Two and three conformers were predicted for PFBA and its monohydrate, respectively. One set of rotational transitions of PFBA and its mono-hydrate in each case was observed and assigned. Based on the broadband spectra obtained, one can confidently conclude that only one dominate conformer exists in each case. The orientation of the hydroxyl group in PFBA was determined using isotopic analysis. Comparison of the observed transition intensities and the calculated electric dipole moment components allowed one to identify the most stable monohydrate conformation which takes on the insertion hydrogen-bonding topology. Comparison to the shorter chain analogues, i.e. trifluoroacetic acid, perfluoropropionic acid, and their monohydrates, was made to elucidate the general trend in their conformational preference and binding topologies.
Issue Date:2014-06-18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Lin, W.; Xu, Y.; Jaeger, W.; Serrato III, A.; Thomas, J. PERFLUOROBUTYRIC ACID AND ITS MONOHYDRATE: A CHIRPED PULSE AND CAVITY BASED FOURIER TRANSFORM MICROWAVE SPECTROSCOPIC STUDY. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WJ09
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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